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-c40118e3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-c40118e3/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-c40118e3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-c40118e3/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-c40118e3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-c40118e3/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-c40118e3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-c40118e3/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-c40118e3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-c40118e3/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-c40118e3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-c40118e3/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-c40118e3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-c40118e3/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-c40118e3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-c40118e3/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-c40118e3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-c40118e3/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-c40118e3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_PROK2-c40118e3/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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -178.462211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.462211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.462211 (E_RNA) where: Base-Base interactions energy: -66.032 where: short stacking energy: -60.506 Base-Backbone interact. energy: -0.548 local terms energy: -111.882960 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -290.263804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.263804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.263804 (E_RNA) where: Base-Base interactions energy: -188.016 where: short stacking energy: -90.638 Base-Backbone interact. energy: -0.765 local terms energy: -101.482646 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -308.272623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.272623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.272623 (E_RNA) where: Base-Base interactions energy: -174.459 where: short stacking energy: -125.930 Base-Backbone interact. energy: 0.230 local terms energy: -134.043572 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -29.468 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -255.172275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.172275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.172275 (E_RNA) where: Base-Base interactions energy: -114.225 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.033 local terms energy: -141.634864 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -214.948206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.948206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.948206 (E_RNA) where: Base-Base interactions energy: -103.588 where: short stacking energy: -87.763 Base-Backbone interact. energy: -0.087 local terms energy: -111.272570 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -13.503 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -282.441232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.441232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.441232 (E_RNA) where: Base-Base interactions energy: -184.040 where: short stacking energy: -79.013 Base-Backbone interact. energy: -0.582 local terms energy: -97.819605 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -155.543132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.543132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.543132 (E_RNA) where: Base-Base interactions energy: -67.061 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.546 local terms energy: -88.151040 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: 3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -418.154650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.154650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.154650 (E_RNA) where: Base-Base interactions energy: -285.983 where: short stacking energy: -137.053 Base-Backbone interact. energy: -0.584 local terms energy: -131.587038 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -27.139 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: 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -233.139840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.139840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.139840 (E_RNA) where: Base-Base interactions energy: -113.119 where: short stacking energy: -108.962 Base-Backbone interact. energy: -0.045 local terms energy: -119.975587 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -18.277 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: 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: -285.034274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.034274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.034274 (E_RNA) where: Base-Base interactions energy: -178.295 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.192 local terms energy: -106.877704 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -256.230431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.230431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.230431 (E_RNA) where: Base-Base interactions energy: -149.649 where: short stacking energy: -72.697 Base-Backbone interact. energy: 0.340 local terms energy: -106.921134 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -6.367 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -190.745430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.745430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.745430 (E_RNA) where: Base-Base interactions energy: -86.026 where: short stacking energy: -46.612 Base-Backbone interact. energy: -1.206 local terms energy: -103.513655 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -156.507888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.507888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.507888 (E_RNA) where: Base-Base interactions energy: -65.491 where: short stacking energy: -63.903 Base-Backbone interact. energy: -0.849 local terms energy: -90.168008 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -2.358 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: 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -399.256373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.256373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.256373 (E_RNA) where: Base-Base interactions energy: -267.564 where: short stacking energy: -126.254 Base-Backbone interact. energy: 1.174 local terms energy: -132.866304 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -278.414127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.414127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.414127 (E_RNA) where: Base-Base interactions energy: -153.174 where: short stacking energy: -100.667 Base-Backbone interact. energy: 0.689 local terms energy: -125.928863 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -19.355 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -220.347834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.347834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.347834 (E_RNA) where: Base-Base interactions energy: -101.926 where: short stacking energy: -88.248 Base-Backbone interact. energy: 0.089 local terms energy: -118.511743 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -20.402 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -324.086314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.086314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.086314 (E_RNA) where: Base-Base interactions energy: -208.880 where: short stacking energy: -102.650 Base-Backbone interact. energy: -0.440 local terms energy: -115.919405 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 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: -223.008589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.008589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.008589 (E_RNA) where: Base-Base interactions energy: -125.935 where: short stacking energy: -73.608 Base-Backbone interact. energy: 0.256 local terms energy: -97.329615 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -10.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -216.691432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.691432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.691432 (E_RNA) where: Base-Base interactions energy: -109.655 where: short stacking energy: -71.720 Base-Backbone interact. energy: -0.701 local terms energy: -106.335764 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -12.605 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -151.620590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.620590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.620590 (E_RNA) where: Base-Base interactions energy: -55.283 where: short stacking energy: -45.400 Base-Backbone interact. energy: -2.768 local terms energy: -96.783709 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.215 (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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -432.762085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.762085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.762085 (E_RNA) where: Base-Base interactions energy: -294.621 where: short stacking energy: -122.941 Base-Backbone interact. energy: -1.716 local terms energy: -136.425496 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -291.385144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.385144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.385144 (E_RNA) where: Base-Base interactions energy: -171.228 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.824 local terms energy: -119.332667 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -354.014324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.014324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.014324 (E_RNA) where: Base-Base interactions energy: -230.329 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.619 local terms energy: -124.424578 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -259.862138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.862138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.862138 (E_RNA) where: Base-Base interactions energy: -152.669 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.510 local terms energy: -106.682987 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -304.791362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.791362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.791362 (E_RNA) where: Base-Base interactions energy: -210.866 where: short stacking energy: -80.313 Base-Backbone interact. energy: 8.569 local terms energy: -102.494428 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -17.313 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -233.117337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.117337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.117337 (E_RNA) where: Base-Base interactions energy: -133.998 where: short stacking energy: -64.967 Base-Backbone interact. energy: -1.380 local terms energy: -97.739332 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -8.084 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -182.015117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.015117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.015117 (E_RNA) where: Base-Base interactions energy: -93.209 where: short stacking energy: -52.253 Base-Backbone interact. energy: -0.763 local terms energy: -88.042764 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: 2.975 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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -151.142651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.142651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.142651 (E_RNA) where: Base-Base interactions energy: -59.160 where: short stacking energy: -56.617 Base-Backbone interact. energy: -2.109 local terms energy: -89.874069 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -8.059 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: 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -481.515025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.515025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.515025 (E_RNA) where: Base-Base interactions energy: -338.392 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.541 local terms energy: -142.582424 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -31.283 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -355.020393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.020393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.020393 (E_RNA) where: Base-Base interactions energy: -229.455 where: short stacking energy: -106.828 Base-Backbone interact. energy: -1.142 local terms energy: -124.423077 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -310.310086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.310086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.310086 (E_RNA) where: Base-Base interactions energy: -188.883 where: short stacking energy: -101.672 Base-Backbone interact. energy: -1.142 local terms energy: -120.285245 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -355.121440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.121440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.121440 (E_RNA) where: Base-Base interactions energy: -223.247 where: short stacking energy: -102.081 Base-Backbone interact. energy: -0.925 local terms energy: -130.949714 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -262.517855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.517855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.517855 (E_RNA) where: Base-Base interactions energy: -171.823 where: short stacking energy: -75.279 Base-Backbone interact. energy: -0.331 local terms energy: -90.363486 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -10.121 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: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -275.629219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.629219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.629219 (E_RNA) where: Base-Base interactions energy: -182.781 where: short stacking energy: -81.723 Base-Backbone interact. energy: 1.872 local terms energy: -94.720794 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -13.509 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -216.019923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.019923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.019923 (E_RNA) where: Base-Base interactions energy: -128.684 where: short stacking energy: -57.671 Base-Backbone interact. energy: -1.937 local terms energy: -85.399122 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -12.615 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -178.087300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.087300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.087300 (E_RNA) where: Base-Base interactions energy: -97.502 where: short stacking energy: -64.792 Base-Backbone interact. energy: -0.186 local terms energy: -80.437388 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -149.781586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.781586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.781586 (E_RNA) where: Base-Base interactions energy: -69.669 where: short stacking energy: -40.195 Base-Backbone interact. energy: -2.259 local terms energy: -77.853495 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -501.016130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.016130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.016130 (E_RNA) where: Base-Base interactions energy: -355.679 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.652 local terms energy: -144.685391 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -32.939 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: 9 Temperature: 1.000000 Total energy: -369.647964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.647964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.647964 (E_RNA) where: Base-Base interactions energy: -244.264 where: short stacking energy: -119.461 Base-Backbone interact. energy: -0.435 local terms energy: -124.949270 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -350.272146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.272146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.272146 (E_RNA) where: Base-Base interactions energy: -224.929 where: short stacking energy: -107.463 Base-Backbone interact. energy: -1.218 local terms energy: -124.429881 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -317.363592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.363592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.363592 (E_RNA) where: Base-Base interactions energy: -196.261 where: short stacking energy: -89.068 Base-Backbone interact. energy: 0.314 local terms energy: -121.715903 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -289.844726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.844726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.844726 (E_RNA) where: Base-Base interactions energy: -188.265 where: short stacking energy: -86.471 Base-Backbone interact. energy: 0.803 local terms energy: -102.382701 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -17.557 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -273.583382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.583382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.583382 (E_RNA) where: Base-Base interactions energy: -170.892 where: short stacking energy: -82.417 Base-Backbone interact. energy: -0.263 local terms energy: -102.428538 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -177.072471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.072471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.072471 (E_RNA) where: Base-Base interactions energy: -98.235 where: short stacking energy: -74.555 Base-Backbone interact. energy: -0.927 local terms energy: -79.891636 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -211.645497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.645497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.645497 (E_RNA) where: Base-Base interactions energy: -108.540 where: short stacking energy: -77.316 Base-Backbone interact. energy: 1.994 local terms energy: -105.099715 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -154.415403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.415403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.415403 (E_RNA) where: Base-Base interactions energy: -69.308 where: short stacking energy: -52.723 Base-Backbone interact. energy: 1.781 local terms energy: -86.888782 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -508.724762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.724762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.724762 (E_RNA) where: Base-Base interactions energy: -354.602 where: short stacking energy: -145.740 Base-Backbone interact. energy: -1.384 local terms energy: -152.738573 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -431.225394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.225394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.225394 (E_RNA) where: Base-Base interactions energy: -303.827 where: short stacking energy: -121.934 Base-Backbone interact. energy: -1.637 local terms energy: -125.761184 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -389.788080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.788080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.788080 (E_RNA) where: Base-Base interactions energy: -248.429 where: short stacking energy: -113.953 Base-Backbone interact. energy: -0.539 local terms energy: -140.820505 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -393.906215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.906215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.906215 (E_RNA) where: Base-Base interactions energy: -283.624 where: short stacking energy: -116.731 Base-Backbone interact. energy: 0.187 local terms energy: -110.469385 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -299.450030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.450030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.450030 (E_RNA) where: Base-Base interactions energy: -179.057 where: short stacking energy: -85.780 Base-Backbone interact. energy: -0.387 local terms energy: -120.005753 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -293.455034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.455034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.455034 (E_RNA) where: Base-Base interactions energy: -185.077 where: short stacking energy: -99.269 Base-Backbone interact. energy: -0.332 local terms energy: -108.046611 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -171.144854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.144854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.144854 (E_RNA) where: Base-Base interactions energy: -79.162 where: short stacking energy: -60.197 Base-Backbone interact. energy: -0.533 local terms energy: -91.450599 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -277.371828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.371828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.371828 (E_RNA) where: Base-Base interactions energy: -179.386 where: short stacking energy: -84.158 Base-Backbone interact. energy: -0.161 local terms energy: -97.824677 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -180.221383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.221383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.221383 (E_RNA) where: Base-Base interactions energy: -84.684 where: short stacking energy: -52.086 Base-Backbone interact. energy: 0.250 local terms energy: -95.786955 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -2.184 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -184.002936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.002936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.002936 (E_RNA) where: Base-Base interactions energy: -87.735 where: short stacking energy: -50.247 Base-Backbone interact. energy: 0.010 local terms energy: -96.277720 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -517.800204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.800204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.800204 (E_RNA) where: Base-Base interactions energy: -367.538 where: short stacking energy: -160.494 Base-Backbone interact. energy: -1.082 local terms energy: -149.180423 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -431.726442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.726442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.726442 (E_RNA) where: Base-Base interactions energy: -294.986 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.081 local terms energy: -136.659821 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -30.055 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -355.184584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.184584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.184584 (E_RNA) where: Base-Base interactions energy: -221.879 where: short stacking energy: -105.543 Base-Backbone interact. energy: -1.823 local terms energy: -131.482680 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -23.705 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: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -410.362088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.362088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.362088 (E_RNA) where: Base-Base interactions energy: -277.099 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.870 local terms energy: -132.393120 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -328.360766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.360766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.360766 (E_RNA) where: Base-Base interactions energy: -212.995 where: short stacking energy: -106.446 Base-Backbone interact. energy: 0.181 local terms energy: -115.546556 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -24.319 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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -276.304037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.304037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.304037 (E_RNA) where: Base-Base interactions energy: -176.783 where: short stacking energy: -81.481 Base-Backbone interact. energy: 0.098 local terms energy: -99.619325 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -173.383700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.383700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.383700 (E_RNA) where: Base-Base interactions energy: -86.321 where: short stacking energy: -59.977 Base-Backbone interact. energy: -1.139 local terms energy: -85.924031 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -257.105429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.105429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.105429 (E_RNA) where: Base-Base interactions energy: -158.524 where: short stacking energy: -76.844 Base-Backbone interact. energy: -0.296 local terms energy: -98.285272 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -13.613 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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -147.619661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.619661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.619661 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -53.972 Base-Backbone interact. energy: -0.345 local terms energy: -87.503270 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -11.655 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: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -183.376526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.376526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.376526 (E_RNA) where: Base-Base interactions energy: -95.713 where: short stacking energy: -63.128 Base-Backbone interact. energy: -0.044 local terms energy: -87.618865 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -1.483 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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -493.881671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.881671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.881671 (E_RNA) where: Base-Base interactions energy: -346.651 where: short stacking energy: -142.363 Base-Backbone interact. energy: -1.007 local terms energy: -146.223745 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -18.456 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -439.406409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.406409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.406409 (E_RNA) where: Base-Base interactions energy: -310.525 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.827 local terms energy: -128.054480 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -398.922563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.922563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.922563 (E_RNA) where: Base-Base interactions energy: -274.472 where: short stacking energy: -118.604 Base-Backbone interact. energy: -0.985 local terms energy: -123.465626 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -346.909874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.909874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.909874 (E_RNA) where: Base-Base interactions energy: -232.344 where: short stacking energy: -107.050 Base-Backbone interact. energy: 1.659 local terms energy: -116.224941 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -22.963 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -304.122674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.122674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.122674 (E_RNA) where: Base-Base interactions energy: -188.759 where: short stacking energy: -96.027 Base-Backbone interact. energy: -1.536 local terms energy: -113.828267 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -22.033 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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -305.695535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.695535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.695535 (E_RNA) where: Base-Base interactions energy: -183.679 where: short stacking energy: -105.141 Base-Backbone interact. energy: -0.087 local terms energy: -122.166781 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -300.723342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.723342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.723342 (E_RNA) where: Base-Base interactions energy: -183.497 where: short stacking energy: -104.913 Base-Backbone interact. energy: -0.773 local terms energy: -116.454032 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -28.054 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: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -157.486688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.486688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.486688 (E_RNA) where: Base-Base interactions energy: -54.717 where: short stacking energy: -54.717 Base-Backbone interact. energy: -0.367 local terms energy: -102.402332 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -174.215850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.215850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.215850 (E_RNA) where: Base-Base interactions energy: -86.279 where: short stacking energy: -52.185 Base-Backbone interact. energy: -0.239 local terms energy: -87.698314 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -134.485303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.485303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.485303 (E_RNA) where: Base-Base interactions energy: -48.538 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.616 local terms energy: -85.331021 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -1.106 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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -502.524190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.524190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.524190 (E_RNA) where: Base-Base interactions energy: -364.588 where: short stacking energy: -147.104 Base-Backbone interact. energy: 1.438 local terms energy: -139.374274 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -452.983816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.983816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.983816 (E_RNA) where: Base-Base interactions energy: -325.687 where: short stacking energy: -114.251 Base-Backbone interact. energy: 0.168 local terms energy: -127.464788 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -402.910210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.910210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.910210 (E_RNA) where: Base-Base interactions energy: -278.367 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.707 local terms energy: -124.979079 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -352.758803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.758803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.758803 (E_RNA) where: Base-Base interactions energy: -228.333 where: short stacking energy: -103.212 Base-Backbone interact. energy: -0.577 local terms energy: -123.849169 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -332.052033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.052033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.052033 (E_RNA) where: Base-Base interactions energy: -216.154 where: short stacking energy: -99.867 Base-Backbone interact. energy: -0.354 local terms energy: -115.544146 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -17.852 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: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -306.530974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.530974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.530974 (E_RNA) where: Base-Base interactions energy: -188.853 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.257 local terms energy: -117.420534 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -304.579371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.579371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.579371 (E_RNA) where: Base-Base interactions energy: -190.793 where: short stacking energy: -94.914 Base-Backbone interact. energy: -0.861 local terms energy: -112.925425 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -175.327349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.327349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.327349 (E_RNA) where: Base-Base interactions energy: -81.564 where: short stacking energy: -55.616 Base-Backbone interact. energy: -0.365 local terms energy: -93.398672 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -0.970 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -159.283778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.283778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.283778 (E_RNA) where: Base-Base interactions energy: -69.880 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.168 local terms energy: -89.455948 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -146.579832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.579832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.579832 (E_RNA) where: Base-Base interactions energy: -64.711 where: short stacking energy: -45.424 Base-Backbone interact. energy: -0.299 local terms energy: -81.569381 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -515.938797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.938797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.938797 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.695 local terms energy: -144.793022 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -431.295442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.295442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.295442 (E_RNA) where: Base-Base interactions energy: -300.765 where: short stacking energy: -129.447 Base-Backbone interact. energy: -0.062 local terms energy: -130.467787 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -15.800 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -425.884687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.884687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.884687 (E_RNA) where: Base-Base interactions energy: -289.818 where: short stacking energy: -133.824 Base-Backbone interact. energy: -0.955 local terms energy: -135.111196 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -371.508662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.508662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.508662 (E_RNA) where: Base-Base interactions energy: -253.268 where: short stacking energy: -112.476 Base-Backbone interact. energy: -0.258 local terms energy: -117.983127 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -22.469 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -311.850405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.850405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.850405 (E_RNA) where: Base-Base interactions energy: -198.020 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.256 local terms energy: -113.574867 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -24.319 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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -320.100703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.100703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.100703 (E_RNA) where: Base-Base interactions energy: -209.246 where: short stacking energy: -105.088 Base-Backbone interact. energy: -0.261 local terms energy: -110.593720 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -358.848403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.848403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.848403 (E_RNA) where: Base-Base interactions energy: -233.713 where: short stacking energy: -101.798 Base-Backbone interact. energy: -0.756 local terms energy: -124.379410 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -24.724 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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -171.123179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.123179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.123179 (E_RNA) where: Base-Base interactions energy: -77.239 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.317 local terms energy: -93.567331 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -5.961 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -179.232223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.232223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.232223 (E_RNA) where: Base-Base interactions energy: -89.392 where: short stacking energy: -65.844 Base-Backbone interact. energy: -0.234 local terms energy: -89.606110 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -7.664 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -144.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.001535 (E_RNA) where: Base-Base interactions energy: -60.229 where: short stacking energy: -49.195 Base-Backbone interact. energy: 3.211 local terms energy: -86.983560 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -499.772405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.772405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.772405 (E_RNA) where: Base-Base interactions energy: -357.276 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.910 local terms energy: -141.586405 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -31.807 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -430.981796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.981796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.981796 (E_RNA) where: Base-Base interactions energy: -303.127 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.339 local terms energy: -127.515461 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -438.637217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.637217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.637217 (E_RNA) where: Base-Base interactions energy: -303.688 where: short stacking energy: -139.677 Base-Backbone interact. energy: -1.506 local terms energy: -133.443038 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -30.382 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: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -401.388317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.388317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.388317 (E_RNA) where: Base-Base interactions energy: -275.624 where: short stacking energy: -130.319 Base-Backbone interact. energy: -0.886 local terms energy: -124.877839 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -340.052062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.052062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.052062 (E_RNA) where: Base-Base interactions energy: -221.004 where: short stacking energy: -113.133 Base-Backbone interact. energy: 0.720 local terms energy: -119.767902 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -367.563555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.563555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.563555 (E_RNA) where: Base-Base interactions energy: -243.977 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.038 local terms energy: -123.548443 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -387.561211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.561211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.561211 (E_RNA) where: Base-Base interactions energy: -262.270 where: short stacking energy: -111.583 Base-Backbone interact. energy: -0.767 local terms energy: -125.667990 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -27.216 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -192.275609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.275609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.275609 (E_RNA) where: Base-Base interactions energy: -87.562 where: short stacking energy: -63.608 Base-Backbone interact. energy: -0.076 local terms energy: -104.637616 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -144.839278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.839278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.839278 (E_RNA) where: Base-Base interactions energy: -63.524 where: short stacking energy: -39.020 Base-Backbone interact. energy: 0.810 local terms energy: -82.125179 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: 6.635 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -157.556468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.556468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.556468 (E_RNA) where: Base-Base interactions energy: -54.402 where: short stacking energy: -53.879 Base-Backbone interact. energy: -0.248 local terms energy: -102.906448 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -7.342 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -524.291976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.291976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.291976 (E_RNA) where: Base-Base interactions energy: -375.095 where: short stacking energy: -149.694 Base-Backbone interact. energy: -1.520 local terms energy: -147.676979 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -35.884 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -438.277635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.277635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.277635 (E_RNA) where: Base-Base interactions energy: -303.899 where: short stacking energy: -119.485 Base-Backbone interact. energy: 1.745 local terms energy: -136.123811 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -445.382350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.382350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.382350 (E_RNA) where: Base-Base interactions energy: -312.003 where: short stacking energy: -139.058 Base-Backbone interact. energy: -1.367 local terms energy: -132.012355 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -391.286541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.286541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.286541 (E_RNA) where: Base-Base interactions energy: -267.269 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.629 local terms energy: -123.388718 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -26.888 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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -369.187030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.187030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.187030 (E_RNA) where: Base-Base interactions energy: -247.423 where: short stacking energy: -116.671 Base-Backbone interact. energy: 0.848 local terms energy: -122.684803 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -352.496396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.496396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.496396 (E_RNA) where: Base-Base interactions energy: -219.816 where: short stacking energy: -118.722 Base-Backbone interact. energy: -0.820 local terms energy: -131.860700 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -394.033700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.033700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.033700 (E_RNA) where: Base-Base interactions energy: -264.683 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.574 local terms energy: -128.776861 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -169.702736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.702736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.702736 (E_RNA) where: Base-Base interactions energy: -74.804 where: short stacking energy: -48.690 Base-Backbone interact. energy: -0.625 local terms energy: -94.273356 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -155.333346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.333346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.333346 (E_RNA) where: Base-Base interactions energy: -65.680 where: short stacking energy: -54.031 Base-Backbone interact. energy: 0.045 local terms energy: -89.697911 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -5.118 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: 16 Temperature: 1.350000 Total energy: -192.036864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.036864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.036864 (E_RNA) where: Base-Base interactions energy: -100.774 where: short stacking energy: -61.710 Base-Backbone interact. energy: 0.233 local terms energy: -91.495720 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -526.722259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.722259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.722259 (E_RNA) where: Base-Base interactions energy: -381.770 where: short stacking energy: -159.238 Base-Backbone interact. energy: -1.337 local terms energy: -143.614634 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -459.064128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.064128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.064128 (E_RNA) where: Base-Base interactions energy: -320.323 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.515 local terms energy: -138.226408 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -33.589 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -449.386915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.386915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.386915 (E_RNA) where: Base-Base interactions energy: -326.508 where: short stacking energy: -130.034 Base-Backbone interact. energy: -0.487 local terms energy: -122.391539 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -399.132559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.132559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.132559 (E_RNA) where: Base-Base interactions energy: -267.932 where: short stacking energy: -110.631 Base-Backbone interact. energy: -1.156 local terms energy: -130.044633 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -18.369 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -394.355617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.355617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.355617 (E_RNA) where: Base-Base interactions energy: -269.039 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.211 local terms energy: -126.842302 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -408.360521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.360521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.360521 (E_RNA) where: Base-Base interactions energy: -279.303 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.356 local terms energy: -129.258466 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -321.073718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.073718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.073718 (E_RNA) where: Base-Base interactions energy: -212.820 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.528 local terms energy: -107.725579 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -17.805 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: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -171.188858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.188858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.188858 (E_RNA) where: Base-Base interactions energy: -62.250 where: short stacking energy: -60.424 Base-Backbone interact. energy: -0.471 local terms energy: -108.467565 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -3.577 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -158.256804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.256804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.256804 (E_RNA) where: Base-Base interactions energy: -83.501 where: short stacking energy: -61.638 Base-Backbone interact. energy: 0.215 local terms energy: -74.970514 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -144.573857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.573857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.573857 (E_RNA) where: Base-Base interactions energy: -58.297 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.438 local terms energy: -86.975882 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: 6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -514.786316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.786316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.786316 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -156.009 Base-Backbone interact. energy: -2.551 local terms energy: -136.365520 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -460.264585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.264585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.264585 (E_RNA) where: Base-Base interactions energy: -325.981 where: short stacking energy: -145.341 Base-Backbone interact. energy: 0.299 local terms energy: -134.582672 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -452.532445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.532445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.532445 (E_RNA) where: Base-Base interactions energy: -318.536 where: short stacking energy: -124.241 Base-Backbone interact. energy: 0.162 local terms energy: -134.158607 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -388.085914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.085914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.085914 (E_RNA) where: Base-Base interactions energy: -267.588 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.292 local terms energy: -120.205327 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -31.536 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: 18 Temperature: 1.100000 Total energy: -454.226192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.226192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.226192 (E_RNA) where: Base-Base interactions energy: -327.494 where: short stacking energy: -131.421 Base-Backbone interact. energy: -0.179 local terms energy: -126.553713 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -29.247 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: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -415.504525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.504525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.504525 (E_RNA) where: Base-Base interactions energy: -288.589 where: short stacking energy: -123.728 Base-Backbone interact. energy: 0.699 local terms energy: -127.614538 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -27.914 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: 18 Temperature: 1.200000 Total energy: -304.688717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.688717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.688717 (E_RNA) where: Base-Base interactions energy: -193.979 where: short stacking energy: -105.070 Base-Backbone interact. energy: -0.678 local terms energy: -110.031326 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -174.611277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.611277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.611277 (E_RNA) where: Base-Base interactions energy: -69.889 where: short stacking energy: -67.645 Base-Backbone interact. energy: 0.611 local terms energy: -105.333713 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -14.888 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -156.525906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.525906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.525906 (E_RNA) where: Base-Base interactions energy: -69.933 where: short stacking energy: -53.932 Base-Backbone interact. energy: 1.150 local terms energy: -88.630008 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -168.995111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.995111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.995111 (E_RNA) where: Base-Base interactions energy: -82.113 where: short stacking energy: -57.750 Base-Backbone interact. energy: 3.041 local terms energy: -89.923634 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -530.009772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.009772 (E_RNA) where: Base-Base interactions energy: -375.918 where: short stacking energy: -147.959 Base-Backbone interact. energy: -2.016 local terms energy: -152.075445 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -467.630443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.630443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.630443 (E_RNA) where: Base-Base interactions energy: -324.075 where: short stacking energy: -152.863 Base-Backbone interact. energy: 1.368 local terms energy: -144.923898 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -450.442589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.442589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.442589 (E_RNA) where: Base-Base interactions energy: -311.330 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.934 local terms energy: -138.179058 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -466.803659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.803659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.803659 (E_RNA) where: Base-Base interactions energy: -341.239 where: short stacking energy: -135.609 Base-Backbone interact. energy: -0.160 local terms energy: -125.404064 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -395.084570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.084570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.084570 (E_RNA) where: Base-Base interactions energy: -258.443 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.754 local terms energy: -135.887756 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -403.987054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.987054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.987054 (E_RNA) where: Base-Base interactions energy: -279.728 where: short stacking energy: -136.644 Base-Backbone interact. energy: 0.632 local terms energy: -124.890633 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -30.311 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: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -283.539012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.539012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.539012 (E_RNA) where: Base-Base interactions energy: -175.942 where: short stacking energy: -77.936 Base-Backbone interact. energy: 0.741 local terms energy: -108.337906 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -190.184548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.184548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.184548 (E_RNA) where: Base-Base interactions energy: -100.895 where: short stacking energy: -80.304 Base-Backbone interact. energy: 3.273 local terms energy: -92.563199 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -157.562841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.562841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.562841 (E_RNA) where: Base-Base interactions energy: -74.789 where: short stacking energy: -36.822 Base-Backbone interact. energy: -0.777 local terms energy: -81.996882 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: 7.941 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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -166.965761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.965761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.965761 (E_RNA) where: Base-Base interactions energy: -86.496 where: short stacking energy: -51.112 Base-Backbone interact. energy: -0.234 local terms energy: -80.235658 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -0.598 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: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -518.022565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.022565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.022565 (E_RNA) where: Base-Base interactions energy: -360.312 where: short stacking energy: -150.469 Base-Backbone interact. energy: -1.277 local terms energy: -156.433478 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -456.889900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.889900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.889900 (E_RNA) where: Base-Base interactions energy: -308.841 where: short stacking energy: -137.640 Base-Backbone interact. energy: -1.345 local terms energy: -146.703436 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -513.288347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.288347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.288347 (E_RNA) where: Base-Base interactions energy: -375.680 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.386 local terms energy: -137.222909 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -34.489 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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -439.377463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.377463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.377463 (E_RNA) where: Base-Base interactions energy: -306.971 where: short stacking energy: -125.836 Base-Backbone interact. energy: -0.090 local terms energy: -132.316604 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -27.088 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: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -392.168351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.168351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.168351 (E_RNA) where: Base-Base interactions energy: -268.224 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.726 local terms energy: -123.218203 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -378.166731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.166731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.166731 (E_RNA) where: Base-Base interactions energy: -262.586 where: short stacking energy: -129.512 Base-Backbone interact. energy: 1.623 local terms energy: -117.361022 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -319.595127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.595127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.595127 (E_RNA) where: Base-Base interactions energy: -197.068 where: short stacking energy: -98.842 Base-Backbone interact. energy: -1.151 local terms energy: -121.375944 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -185.507146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.507146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.507146 (E_RNA) where: Base-Base interactions energy: -97.028 where: short stacking energy: -58.077 Base-Backbone interact. energy: -0.628 local terms energy: -87.851812 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -0.554 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -159.270957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.270957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.270957 (E_RNA) where: Base-Base interactions energy: -63.813 where: short stacking energy: -57.132 Base-Backbone interact. energy: -0.561 local terms energy: -94.896442 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -170.414211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.414211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.414211 (E_RNA) where: Base-Base interactions energy: -85.586 where: short stacking energy: -51.453 Base-Backbone interact. energy: -1.333 local terms energy: -83.494934 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -519.595900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.595900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.595900 (E_RNA) where: Base-Base interactions energy: -361.793 where: short stacking energy: -148.986 Base-Backbone interact. energy: -1.382 local terms energy: -156.421298 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -540.216502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.216502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.216502 (E_RNA) where: Base-Base interactions energy: -402.969 where: short stacking energy: -160.819 Base-Backbone interact. energy: 1.069 local terms energy: -138.315806 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -38.728 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: 21 Temperature: 1.000000 Total energy: -453.713417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.713417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.713417 (E_RNA) where: Base-Base interactions energy: -321.075 where: short stacking energy: -145.641 Base-Backbone interact. energy: 2.806 local terms energy: -135.443851 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -31.677 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -385.475199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.475199 (E_RNA) where: Base-Base interactions energy: -249.636 where: short stacking energy: -129.620 Base-Backbone interact. energy: -1.172 local terms energy: -134.666799 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -407.511177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.511177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.511177 (E_RNA) where: Base-Base interactions energy: -297.814 where: short stacking energy: -111.923 Base-Backbone interact. energy: 1.029 local terms energy: -110.725589 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -393.779885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.779885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.779885 (E_RNA) where: Base-Base interactions energy: -262.697 where: short stacking energy: -118.307 Base-Backbone interact. energy: -1.294 local terms energy: -129.789053 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -24.715 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -296.638528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.638528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.638528 (E_RNA) where: Base-Base interactions energy: -192.049 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.485 local terms energy: -104.104496 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -153.188760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.188760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.188760 (E_RNA) where: Base-Base interactions energy: -64.677 where: short stacking energy: -56.431 Base-Backbone interact. energy: -1.160 local terms energy: -87.352177 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -162.543817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.543817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.543817 (E_RNA) where: Base-Base interactions energy: -84.601 where: short stacking energy: -52.522 Base-Backbone interact. energy: -0.677 local terms energy: -77.265851 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -2.598 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: 21 Temperature: 1.350000 Total energy: -132.178790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.178790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.178790 (E_RNA) where: Base-Base interactions energy: -55.366 where: short stacking energy: -49.932 Base-Backbone interact. energy: 0.124 local terms energy: -76.937455 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -551.119348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.119348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119348 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.125 local terms energy: -142.381538 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -499.820488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.820488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.820488 (E_RNA) where: Base-Base interactions energy: -355.335 where: short stacking energy: -144.528 Base-Backbone interact. energy: 1.845 local terms energy: -146.331240 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -456.117294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.117294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.117294 (E_RNA) where: Base-Base interactions energy: -323.895 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.156 local terms energy: -132.066282 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -34.765 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -403.737272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.737272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.737272 (E_RNA) where: Base-Base interactions energy: -271.363 where: short stacking energy: -127.725 Base-Backbone interact. energy: -1.934 local terms energy: -130.439355 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -32.057 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: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -382.028902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.028902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.028902 (E_RNA) where: Base-Base interactions energy: -269.554 where: short stacking energy: -104.070 Base-Backbone interact. energy: -0.201 local terms energy: -112.273903 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -380.988166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.988166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.988166 (E_RNA) where: Base-Base interactions energy: -271.036 where: short stacking energy: -127.137 Base-Backbone interact. energy: -0.396 local terms energy: -110.288269 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -302.952130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.952130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.952130 (E_RNA) where: Base-Base interactions energy: -202.468 where: short stacking energy: -84.433 Base-Backbone interact. energy: -0.542 local terms energy: -99.941744 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -185.855730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.855730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.855730 (E_RNA) where: Base-Base interactions energy: -90.054 where: short stacking energy: -77.973 Base-Backbone interact. energy: -0.635 local terms energy: -95.167048 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -9.616 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -146.687209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.687209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.687209 (E_RNA) where: Base-Base interactions energy: -80.590 where: short stacking energy: -61.254 Base-Backbone interact. energy: -1.002 local terms energy: -65.338767 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: 0.876 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -192.748601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.748601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.748601 (E_RNA) where: Base-Base interactions energy: -115.313 where: short stacking energy: -44.238 Base-Backbone interact. energy: -0.623 local terms energy: -76.811900 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: 0.844 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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -537.521480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.521480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.521480 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.175 local terms energy: -147.395305 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -499.125587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.125587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.125587 (E_RNA) where: Base-Base interactions energy: -362.341 where: short stacking energy: -145.421 Base-Backbone interact. energy: 0.397 local terms energy: -137.181626 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -452.320064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.320064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.320064 (E_RNA) where: Base-Base interactions energy: -312.053 where: short stacking energy: -142.643 Base-Backbone interact. energy: -0.655 local terms energy: -139.611761 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -393.704726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.704726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.704726 (E_RNA) where: Base-Base interactions energy: -275.740 where: short stacking energy: -114.752 Base-Backbone interact. energy: -0.927 local terms energy: -117.037304 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -411.538056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.538056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.538056 (E_RNA) where: Base-Base interactions energy: -279.591 where: short stacking energy: -104.275 Base-Backbone interact. energy: -0.577 local terms energy: -131.369795 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -349.052409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.052409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.052409 (E_RNA) where: Base-Base interactions energy: -229.933 where: short stacking energy: -114.463 Base-Backbone interact. energy: 1.469 local terms energy: -120.880338 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -319.710236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.710236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.710236 (E_RNA) where: Base-Base interactions energy: -198.220 where: short stacking energy: -87.491 Base-Backbone interact. energy: -0.482 local terms energy: -121.008143 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -210.215405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.215405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.215405 (E_RNA) where: Base-Base interactions energy: -122.929 where: short stacking energy: -65.190 Base-Backbone interact. energy: -0.407 local terms energy: -86.878577 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -153.583127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.583127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.583127 (E_RNA) where: Base-Base interactions energy: -76.446 where: short stacking energy: -58.108 Base-Backbone interact. energy: 0.486 local terms energy: -77.623132 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -6.300 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -256.151702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.151702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.151702 (E_RNA) where: Base-Base interactions energy: -159.878 where: short stacking energy: -72.607 Base-Backbone interact. energy: -0.440 local terms energy: -95.833188 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -547.890984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.890984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.890984 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.079 local terms energy: -150.667341 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -37.185 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -487.050764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.050764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.050764 (E_RNA) where: Base-Base interactions energy: -348.247 where: short stacking energy: -131.755 Base-Backbone interact. energy: -1.261 local terms energy: -137.542683 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -29.443 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: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -461.639865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.639865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.639865 (E_RNA) where: Base-Base interactions energy: -321.372 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.460 local terms energy: -139.807761 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -40.569 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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -379.800801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.800801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.800801 (E_RNA) where: Base-Base interactions energy: -249.504 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.708 local terms energy: -129.589163 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -29.908 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: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -351.226387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.226387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.226387 (E_RNA) where: Base-Base interactions energy: -230.141 where: short stacking energy: -108.779 Base-Backbone interact. energy: 1.369 local terms energy: -122.453645 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -393.613636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.613636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.613636 (E_RNA) where: Base-Base interactions energy: -266.829 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.813 local terms energy: -125.971238 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.991 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: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -289.543301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.543301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.543301 (E_RNA) where: Base-Base interactions energy: -167.494 where: short stacking energy: -87.820 Base-Backbone interact. energy: 0.358 local terms energy: -122.407019 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -161.070339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.070339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.070339 (E_RNA) where: Base-Base interactions energy: -59.524 where: short stacking energy: -48.506 Base-Backbone interact. energy: -0.124 local terms energy: -101.421641 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -5.967 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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -332.147275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.147275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.147275 (E_RNA) where: Base-Base interactions energy: -221.924 where: short stacking energy: -106.375 Base-Backbone interact. energy: 1.711 local terms energy: -111.934606 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -21.298 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -133.867752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.867752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.867752 (E_RNA) where: Base-Base interactions energy: -51.772 where: short stacking energy: -48.321 Base-Backbone interact. energy: 1.832 local terms energy: -83.927644 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: 3.585 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -547.216445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.216445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216445 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -152.863 Base-Backbone interact. energy: -1.065 local terms energy: -140.540637 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -500.997630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.997630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.997630 (E_RNA) where: Base-Base interactions energy: -359.922 where: short stacking energy: -144.677 Base-Backbone interact. energy: -1.858 local terms energy: -139.217563 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -456.201236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.201236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.201236 (E_RNA) where: Base-Base interactions energy: -320.139 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.182 local terms energy: -135.880851 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -36.391 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -381.008951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.008951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.008951 (E_RNA) where: Base-Base interactions energy: -254.354 where: short stacking energy: -109.522 Base-Backbone interact. energy: 1.579 local terms energy: -128.234689 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -377.031982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.031982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.031982 (E_RNA) where: Base-Base interactions energy: -252.121 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.950 local terms energy: -124.075988 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -397.292300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.292300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.292300 (E_RNA) where: Base-Base interactions energy: -265.529 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.427 local terms energy: -131.335633 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -29.239 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: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -305.090020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.090020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.090020 (E_RNA) where: Base-Base interactions energy: -194.108 where: short stacking energy: -87.060 Base-Backbone interact. energy: -1.211 local terms energy: -109.770501 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -20.394 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: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -338.355033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.355033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.355033 (E_RNA) where: Base-Base interactions energy: -230.910 where: short stacking energy: -95.491 Base-Backbone interact. energy: 1.174 local terms energy: -109.102788 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -170.736527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.736527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.736527 (E_RNA) where: Base-Base interactions energy: -80.877 where: short stacking energy: -55.303 Base-Backbone interact. energy: -0.451 local terms energy: -90.723424 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -153.880418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.880418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.880418 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.386 local terms energy: -85.785205 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -16.163 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: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -550.728809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.728809 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.010 local terms energy: -142.455983 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -507.641156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.641156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.641156 (E_RNA) where: Base-Base interactions energy: -360.280 where: short stacking energy: -148.644 Base-Backbone interact. energy: -1.602 local terms energy: -145.758902 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -453.687333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.687333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.687333 (E_RNA) where: Base-Base interactions energy: -311.862 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.558 local terms energy: -141.267874 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -33.219 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -377.957349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.957349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.957349 (E_RNA) where: Base-Base interactions energy: -252.954 where: short stacking energy: -109.232 Base-Backbone interact. energy: -2.319 local terms energy: -122.684412 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -362.790408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.790408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.790408 (E_RNA) where: Base-Base interactions energy: -246.173 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.660 local terms energy: -115.956572 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -378.913666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.913666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.913666 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.202 local terms energy: -126.825823 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -19.525 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: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -353.107456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.107456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.107456 (E_RNA) where: Base-Base interactions energy: -243.631 where: short stacking energy: -100.612 Base-Backbone interact. energy: 2.012 local terms energy: -112.030865 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -284.263062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.263062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.263062 (E_RNA) where: Base-Base interactions energy: -178.963 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.667 local terms energy: -104.632595 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -3.737 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -145.455351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.455351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.455351 (E_RNA) where: Base-Base interactions energy: -47.279 where: short stacking energy: -36.817 Base-Backbone interact. energy: 0.579 local terms energy: -98.754894 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: 4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -144.518562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.518562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.518562 (E_RNA) where: Base-Base interactions energy: -60.961 where: short stacking energy: -60.820 Base-Backbone interact. energy: -0.801 local terms energy: -82.757100 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -554.065452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065452 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.222 local terms energy: -138.305314 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -515.431979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.431979 (E_RNA) where: Base-Base interactions energy: -362.919 where: short stacking energy: -149.054 Base-Backbone interact. energy: -1.033 local terms energy: -151.480387 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -462.247141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.247141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.247141 (E_RNA) where: Base-Base interactions energy: -317.037 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.600 local terms energy: -144.609552 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -376.685561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.685561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.685561 (E_RNA) where: Base-Base interactions energy: -258.985 where: short stacking energy: -99.153 Base-Backbone interact. energy: -0.008 local terms energy: -117.874264 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -364.970082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.970082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.970082 (E_RNA) where: Base-Base interactions energy: -235.360 where: short stacking energy: -96.261 Base-Backbone interact. energy: -0.328 local terms energy: -129.282542 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -408.536156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.536156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.536156 (E_RNA) where: Base-Base interactions energy: -299.298 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.378 local terms energy: -108.860349 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -21.659 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -338.603061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.603061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.603061 (E_RNA) where: Base-Base interactions energy: -227.270 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.184 local terms energy: -111.149687 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -291.576327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.576327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.576327 (E_RNA) where: Base-Base interactions energy: -186.373 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.202 local terms energy: -105.001518 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -160.392609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.392609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.392609 (E_RNA) where: Base-Base interactions energy: -77.353 where: short stacking energy: -42.226 Base-Backbone interact. energy: -0.872 local terms energy: -82.167139 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -2.883 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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -151.967752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.967752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.967752 (E_RNA) where: Base-Base interactions energy: -82.562 where: short stacking energy: -41.797 Base-Backbone interact. energy: -0.862 local terms energy: -68.544213 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -556.851090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.851090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851090 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.704 local terms energy: -147.008736 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -510.187413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.187413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.187413 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -147.593 Base-Backbone interact. energy: -1.005 local terms energy: -139.712768 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -475.851487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.851487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.851487 (E_RNA) where: Base-Base interactions energy: -337.280 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.164 local terms energy: -138.407109 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -364.356899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.356899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.356899 (E_RNA) where: Base-Base interactions energy: -239.453 where: short stacking energy: -91.014 Base-Backbone interact. energy: -1.054 local terms energy: -123.850384 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -23.296 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -477.581037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.581037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.581037 (E_RNA) where: Base-Base interactions energy: -345.468 where: short stacking energy: -131.019 Base-Backbone interact. energy: -0.725 local terms energy: -131.387551 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -34.478 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -359.914089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.914089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.914089 (E_RNA) where: Base-Base interactions energy: -244.100 where: short stacking energy: -102.291 Base-Backbone interact. energy: -0.268 local terms energy: -115.546087 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -361.139934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.139934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.139934 (E_RNA) where: Base-Base interactions energy: -248.505 where: short stacking energy: -110.846 Base-Backbone interact. energy: 0.197 local terms energy: -112.832153 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -291.495714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.495714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.495714 (E_RNA) where: Base-Base interactions energy: -179.845 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.033 local terms energy: -111.618453 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -160.876754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.876754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.876754 (E_RNA) where: Base-Base interactions energy: -83.039 where: short stacking energy: -58.378 Base-Backbone interact. energy: 0.081 local terms energy: -77.917983 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -140.968779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.968779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.968779 (E_RNA) where: Base-Base interactions energy: -61.298 where: short stacking energy: -57.229 Base-Backbone interact. energy: -0.379 local terms energy: -79.683230 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -550.496809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.496809 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.255 local terms energy: -146.947920 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -38.236 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: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -493.754636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.754636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.754636 (E_RNA) where: Base-Base interactions energy: -340.178 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.175 local terms energy: -153.401557 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -498.594643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594643 (E_RNA) where: Base-Base interactions energy: -361.792 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.500 local terms energy: -136.302945 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -38.531 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: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -495.597082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.597082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.597082 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.104 local terms energy: -121.779908 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -350.356784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.356784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.356784 (E_RNA) where: Base-Base interactions energy: -232.763 where: short stacking energy: -97.115 Base-Backbone interact. energy: -0.276 local terms energy: -118.266313 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -374.753209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.753209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.753209 (E_RNA) where: Base-Base interactions energy: -261.070 where: short stacking energy: -112.343 Base-Backbone interact. energy: -0.471 local terms energy: -113.211654 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -28.858 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -365.061444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.061444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.061444 (E_RNA) where: Base-Base interactions energy: -242.003 where: short stacking energy: -112.345 Base-Backbone interact. energy: -1.202 local terms energy: -121.856377 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -29.495 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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -319.443466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.443466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.443466 (E_RNA) where: Base-Base interactions energy: -221.063 where: short stacking energy: -87.861 Base-Backbone interact. energy: 2.432 local terms energy: -100.812374 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -10.193 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -148.365862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.365862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.365862 (E_RNA) where: Base-Base interactions energy: -65.165 where: short stacking energy: -60.384 Base-Backbone interact. energy: 0.502 local terms energy: -83.702161 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -155.766791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.766791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.766791 (E_RNA) where: Base-Base interactions energy: -72.960 where: short stacking energy: -64.658 Base-Backbone interact. energy: -1.300 local terms energy: -81.506847 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -550.524892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.524892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.524892 (E_RNA) where: Base-Base interactions energy: -404.838 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.127 local terms energy: -145.560233 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -472.858962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.858962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.858962 (E_RNA) where: Base-Base interactions energy: -323.854 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.464 local terms energy: -148.540980 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -36.573 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -506.690705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.690705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.690705 (E_RNA) where: Base-Base interactions energy: -360.829 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.692 local terms energy: -145.169277 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -36.134 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -483.794169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.794169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.794169 (E_RNA) where: Base-Base interactions energy: -345.877 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.740 local terms energy: -137.177530 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -38.083 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -357.664322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.664322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.664322 (E_RNA) where: Base-Base interactions energy: -249.720 where: short stacking energy: -100.702 Base-Backbone interact. energy: -0.133 local terms energy: -107.811198 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -335.257822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.257822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.257822 (E_RNA) where: Base-Base interactions energy: -224.111 where: short stacking energy: -95.583 Base-Backbone interact. energy: -1.280 local terms energy: -110.171111 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -364.506255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.506255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.506255 (E_RNA) where: Base-Base interactions energy: -254.444 where: short stacking energy: -114.372 Base-Backbone interact. energy: -0.390 local terms energy: -109.672486 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -293.127722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.127722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.127722 (E_RNA) where: Base-Base interactions energy: -184.473 where: short stacking energy: -82.834 Base-Backbone interact. energy: -1.103 local terms energy: -107.550883 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -15.383 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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -159.838693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.838693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.838693 (E_RNA) where: Base-Base interactions energy: -71.687 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.043 local terms energy: -88.108684 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -133.882033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.882033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.882033 (E_RNA) where: Base-Base interactions energy: -52.470 where: short stacking energy: -52.470 Base-Backbone interact. energy: 0.248 local terms energy: -81.660130 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -543.465614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.465614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.465614 (E_RNA) where: Base-Base interactions energy: -407.309 where: short stacking energy: -162.497 Base-Backbone interact. energy: 1.151 local terms energy: -137.307426 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -37.882 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -536.051824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.051824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.051824 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.017 local terms energy: -146.964113 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -469.666544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.666544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.666544 (E_RNA) where: Base-Base interactions energy: -334.892 where: short stacking energy: -136.986 Base-Backbone interact. energy: -0.157 local terms energy: -134.617300 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -482.504739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.504739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.504739 (E_RNA) where: Base-Base interactions energy: -349.225 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.879 local terms energy: -132.400963 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -366.637447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.637447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.637447 (E_RNA) where: Base-Base interactions energy: -248.446 where: short stacking energy: -109.014 Base-Backbone interact. energy: -0.396 local terms energy: -117.794942 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -343.799562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.799562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.799562 (E_RNA) where: Base-Base interactions energy: -228.902 where: short stacking energy: -101.215 Base-Backbone interact. energy: -0.188 local terms energy: -114.708680 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -309.830611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.830611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.830611 (E_RNA) where: Base-Base interactions energy: -212.877 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.591 local terms energy: -98.512578 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -286.548085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.548085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.548085 (E_RNA) where: Base-Base interactions energy: -192.020 where: short stacking energy: -84.616 Base-Backbone interact. energy: 1.331 local terms energy: -95.859397 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -149.730047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.730047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.730047 (E_RNA) where: Base-Base interactions energy: -63.253 where: short stacking energy: -48.466 Base-Backbone interact. energy: 0.627 local terms energy: -87.104503 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -1.507 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -141.303912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.303912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.303912 (E_RNA) where: Base-Base interactions energy: -51.196 where: short stacking energy: -45.364 Base-Backbone interact. energy: -0.607 local terms energy: -89.818278 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -599.306147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.306147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.306147 (E_RNA) where: Base-Base interactions energy: -443.169 where: short stacking energy: -176.571 Base-Backbone interact. energy: -0.046 local terms energy: -159.591536 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -542.025335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.025335 (E_RNA) where: Base-Base interactions energy: -393.835 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.184 local terms energy: -148.006978 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -490.530249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.530249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.530249 (E_RNA) where: Base-Base interactions energy: -357.269 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.792 local terms energy: -132.469211 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -31.306 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -474.441135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.441135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.441135 (E_RNA) where: Base-Base interactions energy: -329.697 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.325 local terms energy: -144.418966 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -361.512806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.512806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.512806 (E_RNA) where: Base-Base interactions energy: -236.083 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.037 local terms energy: -125.393337 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -366.118707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.118707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.118707 (E_RNA) where: Base-Base interactions energy: -243.590 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.825 local terms energy: -121.703554 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -290.900656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.900656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.900656 (E_RNA) where: Base-Base interactions energy: -184.835 where: short stacking energy: -95.419 Base-Backbone interact. energy: -0.308 local terms energy: -105.757536 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -16.422 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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -287.597637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.597637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.597637 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -78.023 Base-Backbone interact. energy: -0.805 local terms energy: -103.137750 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -18.665 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -149.574629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.574629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.574629 (E_RNA) where: Base-Base interactions energy: -63.319 where: short stacking energy: -54.258 Base-Backbone interact. energy: -0.711 local terms energy: -85.543993 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -144.851641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.851641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.851641 (E_RNA) where: Base-Base interactions energy: -57.769 where: short stacking energy: -53.687 Base-Backbone interact. energy: -0.800 local terms energy: -86.281987 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -1.749 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -596.047534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.047534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047534 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.123 local terms energy: -155.140595 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -534.869381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.869381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.869381 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.224 local terms energy: -148.080834 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -488.200245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.200245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.200245 (E_RNA) where: Base-Base interactions energy: -343.306 where: short stacking energy: -135.150 Base-Backbone interact. energy: -1.783 local terms energy: -143.110504 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -460.015331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.015331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.015331 (E_RNA) where: Base-Base interactions energy: -325.697 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.140 local terms energy: -134.178583 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -378.544654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.544654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.544654 (E_RNA) where: Base-Base interactions energy: -257.352 where: short stacking energy: -104.487 Base-Backbone interact. energy: -1.135 local terms energy: -120.057520 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -362.099873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.099873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.099873 (E_RNA) where: Base-Base interactions energy: -255.701 where: short stacking energy: -105.723 Base-Backbone interact. energy: 2.221 local terms energy: -108.619219 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -354.386151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.386151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.386151 (E_RNA) where: Base-Base interactions energy: -230.973 where: short stacking energy: -102.865 Base-Backbone interact. energy: 1.907 local terms energy: -127.026177 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -303.656302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.656302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.656302 (E_RNA) where: Base-Base interactions energy: -191.191 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.083 local terms energy: -112.382222 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -162.018521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.018521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.018521 (E_RNA) where: Base-Base interactions energy: -77.630 where: short stacking energy: -54.234 Base-Backbone interact. energy: 0.209 local terms energy: -84.597754 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -141.002460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.002460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.002460 (E_RNA) where: Base-Base interactions energy: -53.303 where: short stacking energy: -25.474 Base-Backbone interact. energy: 1.112 local terms energy: -88.810643 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: 5.763 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: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -590.746970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.746970 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.151 local terms energy: -157.958742 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.588 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -533.329978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.329978 (E_RNA) where: Base-Base interactions energy: -386.987 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.793 local terms energy: -145.549517 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -506.416417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.416417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.416417 (E_RNA) where: Base-Base interactions energy: -361.313 where: short stacking energy: -152.049 Base-Backbone interact. energy: -1.758 local terms energy: -143.344976 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -37.954 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -479.044810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.044810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.044810 (E_RNA) where: Base-Base interactions energy: -337.537 where: short stacking energy: -144.303 Base-Backbone interact. energy: -0.407 local terms energy: -141.100845 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -382.452634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.452634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.452634 (E_RNA) where: Base-Base interactions energy: -246.598 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.117 local terms energy: -135.738476 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -31.592 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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -368.348809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.348809 (E_RNA) where: Base-Base interactions energy: -250.753 where: short stacking energy: -114.626 Base-Backbone interact. energy: -0.627 local terms energy: -116.968526 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -28.634 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: 34 Temperature: 1.200000 Total energy: -297.963182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.963182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.963182 (E_RNA) where: Base-Base interactions energy: -191.578 where: short stacking energy: -94.768 Base-Backbone interact. energy: 1.123 local terms energy: -107.508764 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -18.454 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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -376.535193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.535193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.535193 (E_RNA) where: Base-Base interactions energy: -255.008 where: short stacking energy: -102.766 Base-Backbone interact. energy: -0.106 local terms energy: -121.453226 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -159.269554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.269554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.269554 (E_RNA) where: Base-Base interactions energy: -65.562 where: short stacking energy: -58.735 Base-Backbone interact. energy: -0.792 local terms energy: -92.915371 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -7.115 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: 34 Temperature: 1.350000 Total energy: -149.122140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.122140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.122140 (E_RNA) where: Base-Base interactions energy: -64.752 where: short stacking energy: -34.245 Base-Backbone interact. energy: -1.167 local terms energy: -83.203376 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: 4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -593.421679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.421679 (E_RNA) where: Base-Base interactions energy: -446.021 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.264 local terms energy: -147.136231 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -541.158202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.158202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.158202 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.837 local terms energy: -148.681149 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -44.036 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -505.164196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.164196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.164196 (E_RNA) where: Base-Base interactions energy: -355.797 where: short stacking energy: -133.379 Base-Backbone interact. energy: -0.690 local terms energy: -148.676320 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -481.671691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.671691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671691 (E_RNA) where: Base-Base interactions energy: -344.996 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.055 local terms energy: -136.620682 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -37.199 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -393.710590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.710590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.710590 (E_RNA) where: Base-Base interactions energy: -269.233 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.400 local terms energy: -124.920080 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -359.559417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.559417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.559417 (E_RNA) where: Base-Base interactions energy: -234.652 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.187 local terms energy: -124.720135 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -325.380950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.380950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.380950 (E_RNA) where: Base-Base interactions energy: -214.855 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.100 local terms energy: -110.425357 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -22.208 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -380.364880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.364880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.364880 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -114.843 Base-Backbone interact. energy: -0.573 local terms energy: -117.258374 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -26.171 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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -149.904915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.904915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.904915 (E_RNA) where: Base-Base interactions energy: -60.348 where: short stacking energy: -45.913 Base-Backbone interact. energy: 0.782 local terms energy: -90.339071 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -1.354 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: 35 Temperature: 1.350000 Total energy: -147.400129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.400129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.400129 (E_RNA) where: Base-Base interactions energy: -67.777 where: short stacking energy: -49.351 Base-Backbone interact. energy: -0.101 local terms energy: -79.522042 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -4.906 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -604.168245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.168245 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.077 local terms energy: -160.975114 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -532.996265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.996265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.996265 (E_RNA) where: Base-Base interactions energy: -375.393 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.214 local terms energy: -157.389343 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -513.769109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.769109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.769109 (E_RNA) where: Base-Base interactions energy: -366.505 where: short stacking energy: -143.646 Base-Backbone interact. energy: 0.698 local terms energy: -147.962208 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -502.500884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.500884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.500884 (E_RNA) where: Base-Base interactions energy: -364.605 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.421 local terms energy: -137.474815 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -393.075899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.075899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.075899 (E_RNA) where: Base-Base interactions energy: -268.690 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.177 local terms energy: -124.208964 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -27.977 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: 36 Temperature: 1.150000 Total energy: -376.138604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.138604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.138604 (E_RNA) where: Base-Base interactions energy: -250.652 where: short stacking energy: -109.423 Base-Backbone interact. energy: -0.423 local terms energy: -125.064050 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -394.439597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.439597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.439597 (E_RNA) where: Base-Base interactions energy: -275.804 where: short stacking energy: -107.636 Base-Backbone interact. energy: -0.192 local terms energy: -118.443446 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.207 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: 36 Temperature: 1.250000 Total energy: -363.164821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.164821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.164821 (E_RNA) where: Base-Base interactions energy: -252.988 where: short stacking energy: -105.520 Base-Backbone interact. energy: -0.045 local terms energy: -110.131655 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -179.049536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.049536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.049536 (E_RNA) where: Base-Base interactions energy: -73.570 where: short stacking energy: -54.369 Base-Backbone interact. energy: -0.264 local terms energy: -105.215592 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.271 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: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -163.577724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.577724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.577724 (E_RNA) where: Base-Base interactions energy: -78.758 where: short stacking energy: -43.619 Base-Backbone interact. energy: 3.736 local terms energy: -89.541515 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -596.941844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941844 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.302 local terms energy: -160.643602 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.242 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: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -544.027473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027473 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.181 local terms energy: -152.146330 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -44.246 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -512.461868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.461868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.461868 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.058 local terms energy: -138.970844 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -507.777417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.777417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.777417 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.592 local terms energy: -126.162433 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -36.327 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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -384.701079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.701079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.701079 (E_RNA) where: Base-Base interactions energy: -259.346 where: short stacking energy: -104.221 Base-Backbone interact. energy: -1.233 local terms energy: -124.122077 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -408.509115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.509115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.509115 (E_RNA) where: Base-Base interactions energy: -281.219 where: short stacking energy: -113.861 Base-Backbone interact. energy: -0.539 local terms energy: -126.751218 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -384.519511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.519511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.519511 (E_RNA) where: Base-Base interactions energy: -253.729 where: short stacking energy: -115.683 Base-Backbone interact. energy: -0.639 local terms energy: -130.150700 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -33.421 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -333.489954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.489954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.489954 (E_RNA) where: Base-Base interactions energy: -224.125 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.286 local terms energy: -109.078614 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -161.178716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.178716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.178716 (E_RNA) where: Base-Base interactions energy: -81.732 where: short stacking energy: -52.869 Base-Backbone interact. energy: -0.766 local terms energy: -78.680565 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -151.730102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.730102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.730102 (E_RNA) where: Base-Base interactions energy: -76.697 where: short stacking energy: -40.184 Base-Backbone interact. energy: 0.454 local terms energy: -75.487825 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: 2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -599.169318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.169318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169318 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -176.073 Base-Backbone interact. energy: -0.033 local terms energy: -155.525439 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -552.212730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.212730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.212730 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.283 local terms energy: -154.356552 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -515.354964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.354964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.354964 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -154.391 Base-Backbone interact. energy: -1.519 local terms energy: -131.856484 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -33.826 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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -519.912840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.912840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.912840 (E_RNA) where: Base-Base interactions energy: -368.722 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.360 local terms energy: -150.830591 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.503 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -435.959717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.959717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.959717 (E_RNA) where: Base-Base interactions energy: -303.774 where: short stacking energy: -112.746 Base-Backbone interact. energy: -1.486 local terms energy: -130.796007 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -368.661868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.661868 (E_RNA) where: Base-Base interactions energy: -248.022 where: short stacking energy: -108.023 Base-Backbone interact. energy: -0.022 local terms energy: -120.617241 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -388.174969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.174969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.174969 (E_RNA) where: Base-Base interactions energy: -283.901 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.247 local terms energy: -104.027383 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -29.399 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -222.196806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.196806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.196806 (E_RNA) where: Base-Base interactions energy: -122.362 where: short stacking energy: -69.263 Base-Backbone interact. energy: 1.453 local terms energy: -101.288147 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -162.501705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.501705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.501705 (E_RNA) where: Base-Base interactions energy: -68.021 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.179 local terms energy: -94.301073 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -147.877747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.877747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.877747 (E_RNA) where: Base-Base interactions energy: -76.864 where: short stacking energy: -50.586 Base-Backbone interact. energy: 5.354 local terms energy: -76.367349 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -1.340 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -604.539536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.539536 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.122 local terms energy: -169.121082 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -559.168794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.168794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168794 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.429 local terms energy: -140.522602 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -529.259600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.259600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.259600 (E_RNA) where: Base-Base interactions energy: -385.706 where: short stacking energy: -147.866 Base-Backbone interact. energy: 0.146 local terms energy: -143.699465 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -574.693199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.693199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693199 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.067 local terms energy: -151.343681 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -45.274 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -435.435841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.435841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.435841 (E_RNA) where: Base-Base interactions energy: -303.638 where: short stacking energy: -114.889 Base-Backbone interact. energy: -1.819 local terms energy: -130.090272 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -397.426592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.426592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.426592 (E_RNA) where: Base-Base interactions energy: -273.736 where: short stacking energy: -118.758 Base-Backbone interact. energy: -1.083 local terms energy: -122.903110 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -361.792746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.792746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.792746 (E_RNA) where: Base-Base interactions energy: -232.463 where: short stacking energy: -120.639 Base-Backbone interact. energy: -0.054 local terms energy: -130.801349 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -31.775 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: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -282.102639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.102639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.102639 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.228 local terms energy: -101.525893 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -2.092 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -142.341014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.341014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.341014 (E_RNA) where: Base-Base interactions energy: -58.375 where: short stacking energy: -39.325 Base-Backbone interact. energy: -0.559 local terms energy: -83.407218 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -175.608145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.608145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.608145 (E_RNA) where: Base-Base interactions energy: -110.079 where: short stacking energy: -55.930 Base-Backbone interact. energy: -0.207 local terms energy: -65.322957 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -608.405629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.405629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.405629 (E_RNA) where: Base-Base interactions energy: -442.726 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.319 local terms energy: -166.449511 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -561.019140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.019140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.019140 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.232 local terms energy: -139.635764 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -595.921044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.921044 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.004 local terms energy: -165.308534 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -47.535 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -529.276371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.276371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.276371 (E_RNA) where: Base-Base interactions energy: -384.869 where: short stacking energy: -148.545 Base-Backbone interact. energy: 0.911 local terms energy: -145.318712 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -37.699 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -441.622633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.622633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.622633 (E_RNA) where: Base-Base interactions energy: -312.627 where: short stacking energy: -125.071 Base-Backbone interact. energy: 0.924 local terms energy: -130.583152 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -375.149893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.149893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.149893 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.378 local terms energy: -120.414650 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -354.470299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.470299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.470299 (E_RNA) where: Base-Base interactions energy: -237.772 where: short stacking energy: -111.454 Base-Backbone interact. energy: -0.231 local terms energy: -116.467297 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -23.647 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: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -284.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.375283 (E_RNA) where: Base-Base interactions energy: -184.336 where: short stacking energy: -86.616 Base-Backbone interact. energy: -0.104 local terms energy: -99.935379 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -200.889958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.889958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.889958 (E_RNA) where: Base-Base interactions energy: -110.633 where: short stacking energy: -54.941 Base-Backbone interact. energy: -1.005 local terms energy: -89.252539 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -6.094 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -162.542105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.542105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.542105 (E_RNA) where: Base-Base interactions energy: -86.806 where: short stacking energy: -54.429 Base-Backbone interact. energy: 0.713 local terms energy: -76.449287 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -7.990 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: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -612.012009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.012009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.012009 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -179.410 Base-Backbone interact. energy: -0.077 local terms energy: -168.735702 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -52.409 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -591.263666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.263666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263666 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.412 local terms energy: -160.346368 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.656 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: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -556.782521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782521 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -159.292 Base-Backbone interact. energy: 0.069 local terms energy: -149.124048 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -534.798844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.798844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.798844 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.591 local terms energy: -141.635539 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -433.438605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.438605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.438605 (E_RNA) where: Base-Base interactions energy: -309.481 where: short stacking energy: -109.007 Base-Backbone interact. energy: -0.826 local terms energy: -123.131386 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -26.408 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -360.166831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.166831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.166831 (E_RNA) where: Base-Base interactions energy: -234.087 where: short stacking energy: -111.426 Base-Backbone interact. energy: -0.222 local terms energy: -126.138725 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -362.154833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.154833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.154833 (E_RNA) where: Base-Base interactions energy: -245.432 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.773 local terms energy: -116.760284 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -259.416359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.416359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.416359 (E_RNA) where: Base-Base interactions energy: -157.524 where: short stacking energy: -96.856 Base-Backbone interact. energy: 0.768 local terms energy: -102.660411 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -22.306 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -217.476004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.476004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.476004 (E_RNA) where: Base-Base interactions energy: -128.900 where: short stacking energy: -65.743 Base-Backbone interact. energy: -0.161 local terms energy: -88.415487 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -7.367 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: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -143.826189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.826189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.826189 (E_RNA) where: Base-Base interactions energy: -72.374 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.973 local terms energy: -70.479485 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -603.481366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.481366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.481366 (E_RNA) where: Base-Base interactions energy: -435.257 where: short stacking energy: -174.369 Base-Backbone interact. energy: -0.415 local terms energy: -167.808632 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -589.211925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.211925 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.001 local terms energy: -162.787577 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -567.852679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.852679 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.005 local terms energy: -152.595385 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -524.504865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.504865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.504865 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.019 local terms energy: -132.281870 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -428.557844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.557844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.557844 (E_RNA) where: Base-Base interactions energy: -306.454 where: short stacking energy: -119.305 Base-Backbone interact. energy: -1.178 local terms energy: -120.926465 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -24.972 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -362.293958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.293958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.293958 (E_RNA) where: Base-Base interactions energy: -257.042 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.222 local terms energy: -105.029693 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -346.388957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.388957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.388957 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.021 local terms energy: -124.363584 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -284.805460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.805460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.805460 (E_RNA) where: Base-Base interactions energy: -173.136 where: short stacking energy: -83.420 Base-Backbone interact. energy: -0.200 local terms energy: -111.469585 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -218.080257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.080257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.080257 (E_RNA) where: Base-Base interactions energy: -114.557 where: short stacking energy: -58.132 Base-Backbone interact. energy: 0.360 local terms energy: -103.883575 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -5.271 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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -157.253925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.253925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.253925 (E_RNA) where: Base-Base interactions energy: -81.640 where: short stacking energy: -40.932 Base-Backbone interact. energy: -0.674 local terms energy: -74.939901 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: 2.964 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: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -609.473399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473399 (E_RNA) where: Base-Base interactions energy: -443.126 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.001 local terms energy: -166.346080 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -52.964 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -585.182063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182063 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.085 local terms energy: -150.634074 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -26.158 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -554.154090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.154090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.154090 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.048 local terms energy: -147.075237 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -38.836 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: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -546.703199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.703199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.703199 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.423 local terms energy: -138.698160 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -447.741658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.741658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.741658 (E_RNA) where: Base-Base interactions energy: -328.404 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.254 local terms energy: -119.083285 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -25.750 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: 43 Temperature: 1.150000 Total energy: -445.369829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.369829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.369829 (E_RNA) where: Base-Base interactions energy: -308.086 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.228 local terms energy: -137.056235 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -34.538 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -360.450593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.450593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.450593 (E_RNA) where: Base-Base interactions energy: -238.803 where: short stacking energy: -116.805 Base-Backbone interact. energy: 0.911 local terms energy: -122.559231 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -285.837460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.837460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.837460 (E_RNA) where: Base-Base interactions energy: -182.210 where: short stacking energy: -98.084 Base-Backbone interact. energy: -0.536 local terms energy: -103.091749 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -17.353 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: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -228.872795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.872795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.872795 (E_RNA) where: Base-Base interactions energy: -134.626 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.338 local terms energy: -93.988979 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -131.254902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.254902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.254902 (E_RNA) where: Base-Base interactions energy: -53.077 where: short stacking energy: -39.647 Base-Backbone interact. energy: 0.531 local terms energy: -78.708927 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: 3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -604.980675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.980675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.980675 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -177.444 Base-Backbone interact. energy: -0.002 local terms energy: -161.581020 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -589.075233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075233 (E_RNA) where: Base-Base interactions energy: -438.275 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.016 local terms energy: -150.783720 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -556.264566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.264566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.264566 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -161.518 Base-Backbone interact. energy: -1.705 local terms energy: -152.969903 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.733 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -541.744754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.744754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.744754 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -148.897 Base-Backbone interact. energy: -1.445 local terms energy: -146.048469 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -484.170149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.170149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.170149 (E_RNA) where: Base-Base interactions energy: -350.147 where: short stacking energy: -132.306 Base-Backbone interact. energy: -0.717 local terms energy: -133.306158 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -34.864 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -390.755186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.755186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.755186 (E_RNA) where: Base-Base interactions energy: -263.123 where: short stacking energy: -104.287 Base-Backbone interact. energy: 0.932 local terms energy: -128.564430 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -28.029 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -356.291375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.291375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.291375 (E_RNA) where: Base-Base interactions energy: -231.027 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.693 local terms energy: -124.940096 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -285.870526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.870526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.870526 (E_RNA) where: Base-Base interactions energy: -178.800 where: short stacking energy: -88.770 Base-Backbone interact. energy: -1.315 local terms energy: -106.098036 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -234.789940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.789940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.789940 (E_RNA) where: Base-Base interactions energy: -138.559 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.907 local terms energy: -95.324598 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -13.766 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -138.142437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.142437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.142437 (E_RNA) where: Base-Base interactions energy: -58.806 where: short stacking energy: -47.150 Base-Backbone interact. energy: -0.395 local terms energy: -79.571597 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: 3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -608.887351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.887351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.887351 (E_RNA) where: Base-Base interactions energy: -445.396 where: short stacking energy: -182.131 Base-Backbone interact. energy: -0.587 local terms energy: -163.382925 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -597.911354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.911354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911354 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.401 local terms energy: -165.326627 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.644 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -547.328246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.328246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.328246 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.289 local terms energy: -143.803975 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.511 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -547.482377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.482377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.482377 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.018 local terms energy: -146.487522 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -493.113813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.113813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.113813 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.796 local terms energy: -135.706501 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -389.847717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.847717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.847717 (E_RNA) where: Base-Base interactions energy: -261.275 where: short stacking energy: -106.688 Base-Backbone interact. energy: 0.079 local terms energy: -128.652438 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -298.729458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.729458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.729458 (E_RNA) where: Base-Base interactions energy: -206.900 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.520 local terms energy: -91.585796 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -288.040061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.040061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.040061 (E_RNA) where: Base-Base interactions energy: -166.269 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.344 local terms energy: -121.427032 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -241.307603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.307603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.307603 (E_RNA) where: Base-Base interactions energy: -131.490 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.353 local terms energy: -109.668325 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -147.906674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.906674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.906674 (E_RNA) where: Base-Base interactions energy: -61.349 where: short stacking energy: -35.663 Base-Backbone interact. energy: 0.067 local terms energy: -86.624366 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: 6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -608.441937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.441937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441937 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.004 local terms energy: -176.414719 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -28.946 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -591.978639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978639 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.021 local terms energy: -157.524688 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.161 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: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -556.189362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.189362 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.340 local terms energy: -145.000820 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -548.976266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.976266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.976266 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.237 local terms energy: -141.352610 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -34.608 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -471.782827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.782827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.782827 (E_RNA) where: Base-Base interactions energy: -341.420 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.903 local terms energy: -129.459293 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -404.134312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.134312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.134312 (E_RNA) where: Base-Base interactions energy: -288.124 where: short stacking energy: -120.295 Base-Backbone interact. energy: 3.432 local terms energy: -119.442163 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -300.581867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.581867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.581867 (E_RNA) where: Base-Base interactions energy: -187.086 where: short stacking energy: -94.330 Base-Backbone interact. energy: 1.141 local terms energy: -114.636678 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -10.452 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -293.711601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.711601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.711601 (E_RNA) where: Base-Base interactions energy: -181.698 where: short stacking energy: -81.359 Base-Backbone interact. energy: 1.231 local terms energy: -113.244211 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -225.453874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.453874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.453874 (E_RNA) where: Base-Base interactions energy: -132.688 where: short stacking energy: -69.880 Base-Backbone interact. energy: -0.492 local terms energy: -92.273649 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -9.141 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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -137.572485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.572485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.572485 (E_RNA) where: Base-Base interactions energy: -54.797 where: short stacking energy: -50.481 Base-Backbone interact. energy: -1.158 local terms energy: -82.453022 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -602.936554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.936554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.936554 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -176.601 Base-Backbone interact. energy: -0.122 local terms energy: -166.423088 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -598.379480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.379480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.379480 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -175.543 Base-Backbone interact. energy: -0.178 local terms energy: -153.114716 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -47.271 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -559.615176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.615176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615176 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.112 local terms energy: -147.478313 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -41.509 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -555.947462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.947462 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.228 local terms energy: -147.966570 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -39.926 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -465.323723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.323723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.323723 (E_RNA) where: Base-Base interactions energy: -328.793 where: short stacking energy: -138.104 Base-Backbone interact. energy: -0.276 local terms energy: -136.255017 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -34.544 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: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -376.132133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.132133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.132133 (E_RNA) where: Base-Base interactions energy: -266.885 where: short stacking energy: -107.117 Base-Backbone interact. energy: 4.572 local terms energy: -113.818559 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -24.025 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: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -296.829572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.829572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.829572 (E_RNA) where: Base-Base interactions energy: -183.553 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.054 local terms energy: -113.222441 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -238.588805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.588805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.588805 (E_RNA) where: Base-Base interactions energy: -125.823 where: short stacking energy: -63.090 Base-Backbone interact. energy: -1.049 local terms energy: -111.716850 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -294.192562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.192562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.192562 (E_RNA) where: Base-Base interactions energy: -198.136 where: short stacking energy: -90.642 Base-Backbone interact. energy: -0.508 local terms energy: -95.547947 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -132.648014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.648014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.648014 (E_RNA) where: Base-Base interactions energy: -55.991 where: short stacking energy: -47.432 Base-Backbone interact. energy: -0.377 local terms energy: -76.279868 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -604.771171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.771171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.771171 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -176.009 Base-Backbone interact. energy: -0.238 local terms energy: -156.573683 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -599.855951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.855951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855951 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.007 local terms energy: -161.160061 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.967 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -560.509305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509305 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.635 local terms energy: -153.645106 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -542.473454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.473454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.473454 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.460 local terms energy: -151.346684 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -394.865569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.865569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.865569 (E_RNA) where: Base-Base interactions energy: -269.266 where: short stacking energy: -105.661 Base-Backbone interact. energy: -2.125 local terms energy: -123.474192 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -453.476869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.476869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.476869 (E_RNA) where: Base-Base interactions energy: -329.745 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.670 local terms energy: -123.061345 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -289.737785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.737785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.737785 (E_RNA) where: Base-Base interactions energy: -184.157 where: short stacking energy: -95.962 Base-Backbone interact. energy: -0.024 local terms energy: -105.556684 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -20.043 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -216.092889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.092889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.092889 (E_RNA) where: Base-Base interactions energy: -132.547 where: short stacking energy: -65.289 Base-Backbone interact. energy: -0.622 local terms energy: -82.923211 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -10.741 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -318.905906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.905906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.905906 (E_RNA) where: Base-Base interactions energy: -214.561 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.340 local terms energy: -104.359281 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -140.840608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.840608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.840608 (E_RNA) where: Base-Base interactions energy: -58.217 where: short stacking energy: -44.516 Base-Backbone interact. energy: -0.616 local terms energy: -82.057270 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: 2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -603.776773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.776773 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.010 local terms energy: -168.279813 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.641 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: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -602.004088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.004088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.004088 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -179.022 Base-Backbone interact. energy: -0.107 local terms energy: -158.254759 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -572.958824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.958824 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.181 local terms energy: -153.579454 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -559.429770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.429770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.429770 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.552 local terms energy: -152.672955 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -406.604781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.604781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.604781 (E_RNA) where: Base-Base interactions energy: -282.006 where: short stacking energy: -117.529 Base-Backbone interact. energy: 0.262 local terms energy: -124.860482 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -435.709141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.709141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.709141 (E_RNA) where: Base-Base interactions energy: -312.929 where: short stacking energy: -129.082 Base-Backbone interact. energy: -1.179 local terms energy: -121.600757 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -29.758 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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -294.110264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.110264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.110264 (E_RNA) where: Base-Base interactions energy: -187.903 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.181 local terms energy: -106.025946 where: bonds (distance) C4'-P energy: -9.049 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -28.969 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -341.772334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.772334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.772334 (E_RNA) where: Base-Base interactions energy: -215.171 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.999 local terms energy: -125.602035 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -222.706573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.706573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.706573 (E_RNA) where: Base-Base interactions energy: -129.037 where: short stacking energy: -65.299 Base-Backbone interact. energy: -0.337 local terms energy: -93.333198 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -5.975 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: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -220.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.899888 (E_RNA) where: Base-Base interactions energy: -129.336 where: short stacking energy: -66.110 Base-Backbone interact. energy: -0.546 local terms energy: -91.017025 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -7.957 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: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -608.819266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.819266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.819266 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -178.240 Base-Backbone interact. energy: -0.293 local terms energy: -166.900702 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -612.275484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.275484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.275484 (E_RNA) where: Base-Base interactions energy: -449.829 where: short stacking energy: -179.377 Base-Backbone interact. energy: -0.562 local terms energy: -162.026302 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -25.149 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: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -578.706734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706734 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.576 local terms energy: -157.628812 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -549.870440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.870440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.870440 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.019 local terms energy: -148.622872 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -43.234 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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -447.079637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.079637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.079637 (E_RNA) where: Base-Base interactions energy: -313.544 where: short stacking energy: -130.419 Base-Backbone interact. energy: -0.231 local terms energy: -133.304406 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -22.525 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: 50 Temperature: 1.150000 Total energy: -407.478435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.478435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.478435 (E_RNA) where: Base-Base interactions energy: -278.484 where: short stacking energy: -115.142 Base-Backbone interact. energy: 0.900 local terms energy: -129.894858 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -350.708442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.708442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.708442 (E_RNA) where: Base-Base interactions energy: -241.356 where: short stacking energy: -116.135 Base-Backbone interact. energy: -0.674 local terms energy: -109.328602 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -289.855354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.855354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.855354 (E_RNA) where: Base-Base interactions energy: -183.566 where: short stacking energy: -95.942 Base-Backbone interact. energy: 3.901 local terms energy: -110.191243 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -17.541 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: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -259.682315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.682315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.682315 (E_RNA) where: Base-Base interactions energy: -160.328 where: short stacking energy: -64.154 Base-Backbone interact. energy: 0.451 local terms energy: -99.805175 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -207.072885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.072885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.072885 (E_RNA) where: Base-Base interactions energy: -111.179 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.808 local terms energy: -95.086426 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -614.690662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.690662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.690662 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -177.396 Base-Backbone interact. energy: -0.000 local terms energy: -168.686007 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -49.387 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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -595.036997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.036997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036997 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -179.744 Base-Backbone interact. energy: -0.330 local terms energy: -158.529667 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.556 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -573.363459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363459 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.003 local terms energy: -155.683287 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.632 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: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -548.445257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.445257 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.224 local terms energy: -142.061346 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -470.472078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.472078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.472078 (E_RNA) where: Base-Base interactions energy: -335.643 where: short stacking energy: -138.015 Base-Backbone interact. energy: -0.026 local terms energy: -134.802781 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -33.127 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -361.688471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.688471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.688471 (E_RNA) where: Base-Base interactions energy: -234.014 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.169 local terms energy: -127.505327 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -367.927937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.927937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.927937 (E_RNA) where: Base-Base interactions energy: -255.281 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.296 local terms energy: -112.582678 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -317.782267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.782267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.782267 (E_RNA) where: Base-Base interactions energy: -220.645 where: short stacking energy: -92.737 Base-Backbone interact. energy: -0.605 local terms energy: -96.532179 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -308.120380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.120380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.120380 (E_RNA) where: Base-Base interactions energy: -210.807 where: short stacking energy: -107.736 Base-Backbone interact. energy: -0.768 local terms energy: -96.544700 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -24.007 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: 51 Temperature: 1.350000 Total energy: -191.288141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.288141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.288141 (E_RNA) where: Base-Base interactions energy: -104.967 where: short stacking energy: -57.734 Base-Backbone interact. energy: -0.365 local terms energy: -85.955728 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -610.239365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.239365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.239365 (E_RNA) where: Base-Base interactions energy: -449.423 where: short stacking energy: -179.873 Base-Backbone interact. energy: -0.164 local terms energy: -160.651895 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -590.945627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945627 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.075 local terms energy: -165.636568 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -569.918107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.918107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.918107 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.164 local terms energy: -154.840276 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -565.264372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.264372 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.008 local terms energy: -146.541404 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -44.500 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -461.334828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.334828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.334828 (E_RNA) where: Base-Base interactions energy: -324.013 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.164 local terms energy: -137.157525 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -35.429 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: 52 Temperature: 1.150000 Total energy: -361.863733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.863733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.863733 (E_RNA) where: Base-Base interactions energy: -237.512 where: short stacking energy: -115.431 Base-Backbone interact. energy: -0.943 local terms energy: -123.408837 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -379.138262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.138262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.138262 (E_RNA) where: Base-Base interactions energy: -263.605 where: short stacking energy: -109.400 Base-Backbone interact. energy: 3.094 local terms energy: -118.626997 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -16.723 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: 52 Temperature: 1.250000 Total energy: -348.146368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.146368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.146368 (E_RNA) where: Base-Base interactions energy: -231.586 where: short stacking energy: -95.608 Base-Backbone interact. energy: -0.332 local terms energy: -116.228682 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -9.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -261.278977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.278977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.278977 (E_RNA) where: Base-Base interactions energy: -153.900 where: short stacking energy: -73.546 Base-Backbone interact. energy: -0.203 local terms energy: -107.176342 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -6.556 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: 52 Temperature: 1.350000 Total energy: -193.606516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.606516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.606516 (E_RNA) where: Base-Base interactions energy: -106.651 where: short stacking energy: -63.618 Base-Backbone interact. energy: -0.284 local terms energy: -86.671223 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -602.364732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.364732 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.569 local terms energy: -162.391433 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -579.975566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975566 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.021 local terms energy: -162.287496 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.082 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -579.657383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657383 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.240 local terms energy: -147.740717 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -571.866406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.866406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866406 (E_RNA) where: Base-Base interactions energy: -429.168 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.001 local terms energy: -142.697489 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -466.125453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.125453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.125453 (E_RNA) where: Base-Base interactions energy: -326.791 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.913 local terms energy: -138.421348 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -25.871 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -414.709214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.709214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.709214 (E_RNA) where: Base-Base interactions energy: -300.236 where: short stacking energy: -112.555 Base-Backbone interact. energy: -1.337 local terms energy: -113.136985 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -23.857 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -352.573416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.573416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.573416 (E_RNA) where: Base-Base interactions energy: -234.254 where: short stacking energy: -110.735 Base-Backbone interact. energy: -1.379 local terms energy: -116.939715 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -283.913117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.913117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.913117 (E_RNA) where: Base-Base interactions energy: -180.200 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.745 local terms energy: -103.257369 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -376.887056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.887056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.887056 (E_RNA) where: Base-Base interactions energy: -260.645 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.407 local terms energy: -115.835230 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -28.288 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -215.839595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.839595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.839595 (E_RNA) where: Base-Base interactions energy: -118.313 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.368 local terms energy: -97.158645 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -619.651899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.651899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.651899 (E_RNA) where: Base-Base interactions energy: -452.843 where: short stacking energy: -180.325 Base-Backbone interact. energy: -0.044 local terms energy: -166.764534 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.538 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: 54 Temperature: 0.950000 Total energy: -575.512937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512937 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.006 local terms energy: -158.631173 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -42.148 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: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -594.013847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.013847 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.002 local terms energy: -163.955760 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -582.807884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807884 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.044 local terms energy: -149.354388 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -422.957710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.957710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.957710 (E_RNA) where: Base-Base interactions energy: -293.891 where: short stacking energy: -113.412 Base-Backbone interact. energy: -1.157 local terms energy: -127.909996 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -456.828974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.828974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.828974 (E_RNA) where: Base-Base interactions energy: -333.322 where: short stacking energy: -138.700 Base-Backbone interact. energy: -0.571 local terms energy: -122.936242 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -357.017771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.017771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.017771 (E_RNA) where: Base-Base interactions energy: -230.994 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.618 local terms energy: -125.405398 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -291.652123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.652123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.652123 (E_RNA) where: Base-Base interactions energy: -185.041 where: short stacking energy: -93.060 Base-Backbone interact. energy: 1.238 local terms energy: -107.848939 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -361.810282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.810282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.810282 (E_RNA) where: Base-Base interactions energy: -255.282 where: short stacking energy: -115.120 Base-Backbone interact. energy: -0.278 local terms energy: -106.250582 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -208.569002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.569002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.569002 (E_RNA) where: Base-Base interactions energy: -130.518 where: short stacking energy: -65.457 Base-Backbone interact. energy: -1.408 local terms energy: -77.327305 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -601.424104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.424104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424104 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.567 local terms energy: -155.375192 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -597.520287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.520287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.520287 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.289 local terms energy: -153.219483 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -572.934633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934633 (E_RNA) where: Base-Base interactions energy: -419.109 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.046 local terms energy: -153.779359 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -19.045 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: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -574.990772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.990772 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.046 local terms energy: -158.898136 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.102 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -426.717577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.717577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.717577 (E_RNA) where: Base-Base interactions energy: -292.549 where: short stacking energy: -120.454 Base-Backbone interact. energy: -0.286 local terms energy: -133.882696 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -459.374728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.374728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.374728 (E_RNA) where: Base-Base interactions energy: -322.871 where: short stacking energy: -140.813 Base-Backbone interact. energy: 0.115 local terms energy: -139.512534 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.894 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -339.251273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.251273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.251273 (E_RNA) where: Base-Base interactions energy: -231.571 where: short stacking energy: -107.658 Base-Backbone interact. energy: -1.000 local terms energy: -106.814068 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -381.095787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.095787 (E_RNA) where: Base-Base interactions energy: -271.246 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.116 local terms energy: -109.734302 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -235.190454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.190454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.190454 (E_RNA) where: Base-Base interactions energy: -132.466 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.190 local terms energy: -102.534985 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -201.384513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.384513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.384513 (E_RNA) where: Base-Base interactions energy: -114.345 where: short stacking energy: -68.559 Base-Backbone interact. energy: -0.677 local terms energy: -86.965089 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -603.450292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.450292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450292 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -178.315 Base-Backbone interact. energy: -0.499 local terms energy: -156.137848 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.057 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -603.594413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594413 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.002 local terms energy: -164.936318 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -595.872086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.872086 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.049 local terms energy: -164.353438 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -25.792 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -562.398760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398760 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.245 local terms energy: -149.886071 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -42.850 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -470.999992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.999992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.999992 (E_RNA) where: Base-Base interactions energy: -335.953 where: short stacking energy: -134.296 Base-Backbone interact. energy: 0.198 local terms energy: -135.245399 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -440.250984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.250984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.250984 (E_RNA) where: Base-Base interactions energy: -314.049 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.479 local terms energy: -125.722913 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -31.805 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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -418.322095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.322095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.322095 (E_RNA) where: Base-Base interactions energy: -294.182 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.685 local terms energy: -123.455103 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.035 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: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -331.853377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.853377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.853377 (E_RNA) where: Base-Base interactions energy: -216.567 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.530 local terms energy: -114.756440 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -21.946 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -218.153281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.153281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.153281 (E_RNA) where: Base-Base interactions energy: -113.046 where: short stacking energy: -60.103 Base-Backbone interact. energy: -1.181 local terms energy: -103.926022 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -260.717588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.717588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.717588 (E_RNA) where: Base-Base interactions energy: -156.175 where: short stacking energy: -72.498 Base-Backbone interact. energy: 0.563 local terms energy: -109.478378 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -605.840365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.840365 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -179.118 Base-Backbone interact. energy: -0.041 local terms energy: -162.427922 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -26.529 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: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -604.010585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.010585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.010585 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.732 local terms energy: -165.054848 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -596.859452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.859452 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -176.468 Base-Backbone interact. energy: -0.181 local terms energy: -154.614999 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -560.075248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.075248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075248 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.336 local terms energy: -143.486291 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -44.138 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -446.660951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.660951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.660951 (E_RNA) where: Base-Base interactions energy: -313.659 where: short stacking energy: -127.070 Base-Backbone interact. energy: -0.140 local terms energy: -132.861887 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -34.318 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -422.818820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.818820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.818820 (E_RNA) where: Base-Base interactions energy: -302.438 where: short stacking energy: -124.005 Base-Backbone interact. energy: -0.239 local terms energy: -120.142324 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -30.531 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -445.923479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.923479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.923479 (E_RNA) where: Base-Base interactions energy: -322.819 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.666 local terms energy: -122.438173 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -334.018103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.018103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.018103 (E_RNA) where: Base-Base interactions energy: -220.231 where: short stacking energy: -99.857 Base-Backbone interact. energy: -0.180 local terms energy: -113.606859 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -24.845 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -226.331136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.331136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.331136 (E_RNA) where: Base-Base interactions energy: -126.435 where: short stacking energy: -59.558 Base-Backbone interact. energy: 0.240 local terms energy: -100.136149 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -9.268 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: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -238.161241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.161241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.161241 (E_RNA) where: Base-Base interactions energy: -144.511 where: short stacking energy: -59.050 Base-Backbone interact. energy: 0.448 local terms energy: -97.386179 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -604.557782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.557782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557782 (E_RNA) where: Base-Base interactions energy: -445.801 where: short stacking energy: -177.923 Base-Backbone interact. energy: -0.241 local terms energy: -158.515526 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -28.034 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: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -598.810887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.810887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810887 (E_RNA) where: Base-Base interactions energy: -446.145 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.217 local terms energy: -152.478651 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -573.057792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.057792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057792 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.128 local terms energy: -159.701321 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -47.702 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -580.077447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.077447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.077447 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.003 local terms energy: -153.929211 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -470.564625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.564625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.564625 (E_RNA) where: Base-Base interactions energy: -345.001 where: short stacking energy: -140.033 Base-Backbone interact. energy: 2.819 local terms energy: -128.383060 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -498.284966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.284966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284966 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.603 local terms energy: -131.568201 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -36.398 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: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -449.235367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.235367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.235367 (E_RNA) where: Base-Base interactions energy: -322.679 where: short stacking energy: -127.491 Base-Backbone interact. energy: 3.084 local terms energy: -129.639624 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -26.757 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -336.094180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.094180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.094180 (E_RNA) where: Base-Base interactions energy: -226.504 where: short stacking energy: -113.894 Base-Backbone interact. energy: 3.749 local terms energy: -113.338986 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -27.086 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -244.461655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.461655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.461655 (E_RNA) where: Base-Base interactions energy: -153.673 where: short stacking energy: -70.835 Base-Backbone interact. energy: -0.605 local terms energy: -90.183574 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -13.460 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: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -181.056540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.056540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.056540 (E_RNA) where: Base-Base interactions energy: -96.308 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.026 local terms energy: -84.722563 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -605.801329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.801329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.801329 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -173.516 Base-Backbone interact. energy: -0.004 local terms energy: -169.946643 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -580.784510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.784510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784510 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.315 local terms energy: -154.839404 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -591.656447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656447 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -175.892 Base-Backbone interact. energy: -0.001 local terms energy: -147.777551 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -578.630944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.630944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630944 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.000 local terms energy: -148.135163 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -473.392727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.392727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.392727 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -128.304 Base-Backbone interact. energy: -0.330 local terms energy: -133.222136 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -30.739 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -460.498285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.498285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.498285 (E_RNA) where: Base-Base interactions energy: -349.889 where: short stacking energy: -125.124 Base-Backbone interact. energy: 1.864 local terms energy: -112.473880 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -462.228958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.228958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.228958 (E_RNA) where: Base-Base interactions energy: -335.944 where: short stacking energy: -135.872 Base-Backbone interact. energy: -1.109 local terms energy: -125.175780 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -34.164 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -331.055958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.055958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.055958 (E_RNA) where: Base-Base interactions energy: -212.057 where: short stacking energy: -100.135 Base-Backbone interact. energy: -0.504 local terms energy: -118.495394 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -25.684 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -222.013989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.013989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.013989 (E_RNA) where: Base-Base interactions energy: -126.220 where: short stacking energy: -68.090 Base-Backbone interact. energy: 0.035 local terms energy: -95.828707 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -159.860967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.860967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.860967 (E_RNA) where: Base-Base interactions energy: -86.130 where: short stacking energy: -41.627 Base-Backbone interact. energy: -0.341 local terms energy: -73.389784 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: 8.215 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -596.987858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.987858 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.000 local terms energy: -161.269559 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -25.907 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -569.840699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.840699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840699 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -160.442 Base-Backbone interact. energy: 3.219 local terms energy: -154.169291 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -587.888026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.888026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888026 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -176.588 Base-Backbone interact. energy: -0.093 local terms energy: -151.171792 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.980 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -595.492290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492290 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.001 local terms energy: -166.634965 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -482.877347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.877347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.877347 (E_RNA) where: Base-Base interactions energy: -354.985 where: short stacking energy: -131.418 Base-Backbone interact. energy: -0.766 local terms energy: -127.126735 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -454.771433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.771433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.771433 (E_RNA) where: Base-Base interactions energy: -327.549 where: short stacking energy: -126.937 Base-Backbone interact. energy: 4.681 local terms energy: -131.902689 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -31.746 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -473.071717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.071717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.071717 (E_RNA) where: Base-Base interactions energy: -339.826 where: short stacking energy: -138.257 Base-Backbone interact. energy: 0.088 local terms energy: -133.333450 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -343.040088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.040088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.040088 (E_RNA) where: Base-Base interactions energy: -229.903 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.003 local terms energy: -113.133612 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -230.523951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.523951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.523951 (E_RNA) where: Base-Base interactions energy: -134.507 where: short stacking energy: -70.029 Base-Backbone interact. energy: -0.084 local terms energy: -95.933622 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -5.729 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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -138.351375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.351375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.351375 (E_RNA) where: Base-Base interactions energy: -54.749 where: short stacking energy: -51.460 Base-Backbone interact. energy: -0.387 local terms energy: -83.215184 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -8.713 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -597.014392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.014392 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.004 local terms energy: -160.617171 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.659 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -580.594258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.594258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594258 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.361 local terms energy: -148.972342 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -564.354967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354967 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.259 local terms energy: -144.725444 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -581.999355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999355 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.611 local terms energy: -154.764960 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -19.217 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -475.040876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.040876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.040876 (E_RNA) where: Base-Base interactions energy: -332.697 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.388 local terms energy: -141.955308 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -495.231629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.231629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.231629 (E_RNA) where: Base-Base interactions energy: -360.396 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.113 local terms energy: -134.722362 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -448.070715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.070715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.070715 (E_RNA) where: Base-Base interactions energy: -335.325 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.672 local terms energy: -112.073463 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.696 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -358.220332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.220332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.220332 (E_RNA) where: Base-Base interactions energy: -243.388 where: short stacking energy: -110.936 Base-Backbone interact. energy: -0.133 local terms energy: -114.699489 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -32.966 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -230.193657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.193657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.193657 (E_RNA) where: Base-Base interactions energy: -136.342 where: short stacking energy: -65.621 Base-Backbone interact. energy: -0.019 local terms energy: -93.990225 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -137.767641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.767641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.767641 (E_RNA) where: Base-Base interactions energy: -46.466 where: short stacking energy: -46.466 Base-Backbone interact. energy: -0.390 local terms energy: -90.911470 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -604.976786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.976786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.976786 (E_RNA) where: Base-Base interactions energy: -437.943 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.055 local terms energy: -167.083800 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -593.474557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474557 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.204 local terms energy: -159.683234 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -564.609657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.609657 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.011 local terms energy: -152.836925 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -587.981281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.981281 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.003 local terms energy: -158.311822 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.231 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -499.083370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.083370 (E_RNA) where: Base-Base interactions energy: -356.218 where: short stacking energy: -143.296 Base-Backbone interact. energy: -1.212 local terms energy: -141.653472 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -34.584 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -459.803135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.803135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.803135 (E_RNA) where: Base-Base interactions energy: -329.632 where: short stacking energy: -133.649 Base-Backbone interact. energy: 0.967 local terms energy: -132.148054 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -428.635665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.635665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.635665 (E_RNA) where: Base-Base interactions energy: -306.657 where: short stacking energy: -108.697 Base-Backbone interact. energy: 1.035 local terms energy: -123.504464 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -275.059900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.059900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.059900 (E_RNA) where: Base-Base interactions energy: -176.134 where: short stacking energy: -74.890 Base-Backbone interact. energy: 1.310 local terms energy: -100.235520 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -229.533765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.533765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.533765 (E_RNA) where: Base-Base interactions energy: -139.018 where: short stacking energy: -62.128 Base-Backbone interact. energy: 2.538 local terms energy: -93.053916 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -131.615574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.615574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.615574 (E_RNA) where: Base-Base interactions energy: -59.035 where: short stacking energy: -43.416 Base-Backbone interact. energy: 0.877 local terms energy: -73.457730 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -15.370 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -612.803897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.803897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.803897 (E_RNA) where: Base-Base interactions energy: -446.259 where: short stacking energy: -179.932 Base-Backbone interact. energy: -0.046 local terms energy: -166.751023 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -604.459465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.459465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459465 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -177.611 Base-Backbone interact. energy: -0.068 local terms energy: -164.124612 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -586.723141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.723141 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.282 local terms energy: -152.913490 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -594.001507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.001507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001507 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.046 local terms energy: -168.163116 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -514.540089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.540089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.540089 (E_RNA) where: Base-Base interactions energy: -371.602 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.204 local terms energy: -142.733940 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -38.969 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -449.166173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.166173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.166173 (E_RNA) where: Base-Base interactions energy: -314.613 where: short stacking energy: -127.165 Base-Backbone interact. energy: 0.050 local terms energy: -135.741741 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -414.350238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.350238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.350238 (E_RNA) where: Base-Base interactions energy: -303.573 where: short stacking energy: -113.595 Base-Backbone interact. energy: 0.346 local terms energy: -117.235046 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -232.532904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.532904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.532904 (E_RNA) where: Base-Base interactions energy: -132.535 where: short stacking energy: -69.056 Base-Backbone interact. energy: -0.120 local terms energy: -99.877879 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -222.525891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.525891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.525891 (E_RNA) where: Base-Base interactions energy: -132.929 where: short stacking energy: -53.681 Base-Backbone interact. energy: 0.516 local terms energy: -90.112504 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: 1.471 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: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -146.770107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.770107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.770107 (E_RNA) where: Base-Base interactions energy: -60.432 where: short stacking energy: -42.903 Base-Backbone interact. energy: 0.200 local terms energy: -86.537889 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: 4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -607.885117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.885117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885117 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -177.805 Base-Backbone interact. energy: -0.001 local terms energy: -165.523994 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.339 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -603.823069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.823069 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -177.149 Base-Backbone interact. energy: -0.087 local terms energy: -165.249683 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -47.216 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: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -599.898802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898802 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.157 local terms energy: -162.854318 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -578.710990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.710990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.710990 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.004 local terms energy: -148.807099 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -18.917 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -502.391457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.391457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.391457 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -159.086 Base-Backbone interact. energy: 4.172 local terms energy: -134.065081 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -35.191 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -455.530245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.530245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.530245 (E_RNA) where: Base-Base interactions energy: -328.216 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.637 local terms energy: -127.192022 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -19.567 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: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -437.400866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.400866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.400866 (E_RNA) where: Base-Base interactions energy: -315.281 where: short stacking energy: -124.056 Base-Backbone interact. energy: 0.327 local terms energy: -122.446793 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -262.887342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.887342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.887342 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -83.571 Base-Backbone interact. energy: -2.221 local terms energy: -107.954908 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -236.213995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.213995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.213995 (E_RNA) where: Base-Base interactions energy: -151.228 where: short stacking energy: -77.423 Base-Backbone interact. energy: -0.366 local terms energy: -84.619867 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -7.227 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -130.440472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.440472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.440472 (E_RNA) where: Base-Base interactions energy: -35.629 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.403 local terms energy: -94.408398 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -6.278 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: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -606.125495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.125495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.125495 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -174.434 Base-Backbone interact. energy: -0.009 local terms energy: -163.701463 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -609.937549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.937549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.937549 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.002 local terms energy: -171.299654 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -583.798985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.798985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.798985 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.359 local terms energy: -150.054961 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -578.340822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340822 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.005 local terms energy: -160.517785 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.003 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -521.938707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.938707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.938707 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.022 local terms energy: -146.875860 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -43.251 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: 65 Temperature: 1.150000 Total energy: -449.692885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.692885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.692885 (E_RNA) where: Base-Base interactions energy: -318.128 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.337 local terms energy: -131.227585 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -475.259905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.259905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.259905 (E_RNA) where: Base-Base interactions energy: -341.187 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.977 local terms energy: -133.096271 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -257.683937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.683937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.683937 (E_RNA) where: Base-Base interactions energy: -158.356 where: short stacking energy: -81.358 Base-Backbone interact. energy: -0.365 local terms energy: -98.963374 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -11.250 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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -201.547998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.547998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.547998 (E_RNA) where: Base-Base interactions energy: -113.765 where: short stacking energy: -60.821 Base-Backbone interact. energy: -1.099 local terms energy: -86.851081 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -131.257123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.257123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.257123 (E_RNA) where: Base-Base interactions energy: -49.141 where: short stacking energy: -33.919 Base-Backbone interact. energy: -0.233 local terms energy: -81.883344 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -1.043 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -608.262086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.262086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.262086 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.477 local terms energy: -161.347191 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -601.151941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.151941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151941 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.196 local terms energy: -163.643770 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -584.251822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.251822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.251822 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.001 local terms energy: -153.149314 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -581.887207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.887207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887207 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.367 local terms energy: -156.358441 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -562.144668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.144668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.144668 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.819 local terms energy: -151.866586 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -441.465671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.465671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.465671 (E_RNA) where: Base-Base interactions energy: -325.214 where: short stacking energy: -114.651 Base-Backbone interact. energy: -1.063 local terms energy: -115.464465 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -453.965532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.965532 (E_RNA) where: Base-Base interactions energy: -331.854 where: short stacking energy: -134.520 Base-Backbone interact. energy: 0.326 local terms energy: -122.437377 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -251.871091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.871091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.871091 (E_RNA) where: Base-Base interactions energy: -159.775 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.194 local terms energy: -91.901831 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -8.070 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: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -213.244310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.244310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.244310 (E_RNA) where: Base-Base interactions energy: -109.462 where: short stacking energy: -58.424 Base-Backbone interact. energy: 1.010 local terms energy: -104.792282 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -144.208960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.208960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.208960 (E_RNA) where: Base-Base interactions energy: -62.940 where: short stacking energy: -59.296 Base-Backbone interact. energy: -0.227 local terms energy: -81.420722 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -605.578309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578309 (E_RNA) where: Base-Base interactions energy: -439.432 where: short stacking energy: -179.774 Base-Backbone interact. energy: -0.000 local terms energy: -166.145787 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -596.034927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.034927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.034927 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -175.269 Base-Backbone interact. energy: -0.138 local terms energy: -161.504911 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.778069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778069 (E_RNA) where: Base-Base interactions energy: -437.996 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.087 local terms energy: -153.694839 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -585.700551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700551 (E_RNA) where: Base-Base interactions energy: -424.686 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.110 local terms energy: -160.904017 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.932 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -567.925919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.925919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925919 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.002 local terms energy: -153.300182 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -46.969 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -480.643789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.643789 (E_RNA) where: Base-Base interactions energy: -345.569 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.106 local terms energy: -134.969063 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -424.639680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.639680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.639680 (E_RNA) where: Base-Base interactions energy: -306.085 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.377 local terms energy: -118.177457 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -26.521 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -276.730832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.730832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.730832 (E_RNA) where: Base-Base interactions energy: -180.713 where: short stacking energy: -84.783 Base-Backbone interact. energy: 0.282 local terms energy: -96.300443 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -7.646 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -210.923847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.923847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.923847 (E_RNA) where: Base-Base interactions energy: -124.548 where: short stacking energy: -71.433 Base-Backbone interact. energy: -1.288 local terms energy: -86.650823 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -146.009619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.009619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.009619 (E_RNA) where: Base-Base interactions energy: -70.738 where: short stacking energy: -50.097 Base-Backbone interact. energy: 0.534 local terms energy: -75.805489 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -605.860256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.860256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.860256 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.056 local terms energy: -166.337886 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -600.327941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327941 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.002 local terms energy: -156.456858 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.317 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -591.438966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.438966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.438966 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.125 local terms energy: -158.931708 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.786 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: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -580.445117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.445117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.445117 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.026 local terms energy: -152.942959 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -585.830878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830878 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.007 local terms energy: -153.681239 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -22.229 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -459.939311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.939311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.939311 (E_RNA) where: Base-Base interactions energy: -327.034 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.207 local terms energy: -132.698423 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -34.849 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -411.270552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.270552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.270552 (E_RNA) where: Base-Base interactions energy: -276.757 where: short stacking energy: -103.467 Base-Backbone interact. energy: -0.759 local terms energy: -133.754314 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -263.423013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.423013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.423013 (E_RNA) where: Base-Base interactions energy: -172.406 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.569 local terms energy: -90.447970 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -6.394 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -205.313170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.313170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.313170 (E_RNA) where: Base-Base interactions energy: -116.042 where: short stacking energy: -61.832 Base-Backbone interact. energy: 1.203 local terms energy: -90.473928 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -5.728 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: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -144.240950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.240950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.240950 (E_RNA) where: Base-Base interactions energy: -49.723 where: short stacking energy: -50.723 Base-Backbone interact. energy: -0.207 local terms energy: -94.310684 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.247874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.247874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.247874 (E_RNA) where: Base-Base interactions energy: -453.809 where: short stacking energy: -180.007 Base-Backbone interact. energy: -0.121 local terms energy: -154.318422 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -19.920 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -607.502203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.502203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.502203 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.157 local terms energy: -169.861915 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.197 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -590.866636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.866636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866636 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.030 local terms energy: -160.208912 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -596.201802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.201802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201802 (E_RNA) where: Base-Base interactions energy: -443.350 where: short stacking energy: -178.644 Base-Backbone interact. energy: -0.001 local terms energy: -152.851234 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -568.629389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.629389 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.294 local terms energy: -150.979553 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -451.965658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.965658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.965658 (E_RNA) where: Base-Base interactions energy: -327.504 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.340 local terms energy: -124.121937 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -388.568481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.568481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.568481 (E_RNA) where: Base-Base interactions energy: -279.544 where: short stacking energy: -110.361 Base-Backbone interact. energy: -1.616 local terms energy: -107.408893 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -265.732089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.732089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.732089 (E_RNA) where: Base-Base interactions energy: -182.787 where: short stacking energy: -90.379 Base-Backbone interact. energy: -1.221 local terms energy: -81.724037 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -5.869 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -9.629 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -235.473819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.473819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.473819 (E_RNA) where: Base-Base interactions energy: -124.576 where: short stacking energy: -58.687 Base-Backbone interact. energy: -0.241 local terms energy: -110.656304 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -145.426290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.426290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.426290 (E_RNA) where: Base-Base interactions energy: -69.941 where: short stacking energy: -38.962 Base-Backbone interact. energy: -0.333 local terms energy: -75.152345 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: 6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -605.072132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.072132 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.003 local terms energy: -165.944571 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.517 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -597.884406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.884406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884406 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.003 local terms energy: -161.882366 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.916 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -582.796639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796639 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.358 local terms energy: -154.891376 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -582.236021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.236021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236021 (E_RNA) where: Base-Base interactions energy: -427.911 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.059 local terms energy: -154.791069 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -567.644451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644451 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.584 local terms energy: -137.272651 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -41.474 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -461.361910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.361910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.361910 (E_RNA) where: Base-Base interactions energy: -343.132 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.524 local terms energy: -117.705388 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -432.674638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.674638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.674638 (E_RNA) where: Base-Base interactions energy: -318.686 where: short stacking energy: -117.772 Base-Backbone interact. energy: -0.537 local terms energy: -113.489069 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -287.481254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.481254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.481254 (E_RNA) where: Base-Base interactions energy: -190.903 where: short stacking energy: -90.480 Base-Backbone interact. energy: 1.272 local terms energy: -97.849570 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -12.601 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -214.908534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.908534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.908534 (E_RNA) where: Base-Base interactions energy: -116.920 where: short stacking energy: -67.234 Base-Backbone interact. energy: -0.321 local terms energy: -97.667126 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -159.267392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.267392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.267392 (E_RNA) where: Base-Base interactions energy: -79.543 where: short stacking energy: -57.461 Base-Backbone interact. energy: -1.984 local terms energy: -77.740841 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: 0.387 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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -619.792919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.792919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.792919 (E_RNA) where: Base-Base interactions energy: -447.722 where: short stacking energy: -175.892 Base-Backbone interact. energy: -0.122 local terms energy: -171.949322 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -598.427956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.427956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427956 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.014 local terms energy: -162.662552 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -24.417 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: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -581.115607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.115607 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.100 local terms energy: -148.220787 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -571.223176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.223176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.223176 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.029 local terms energy: -151.230722 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -568.427697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.427697 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.000 local terms energy: -154.405457 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -46.962 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: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -464.356693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.356693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.356693 (E_RNA) where: Base-Base interactions energy: -330.697 where: short stacking energy: -132.979 Base-Backbone interact. energy: 1.275 local terms energy: -134.934693 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -425.428693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.428693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.428693 (E_RNA) where: Base-Base interactions energy: -302.572 where: short stacking energy: -116.820 Base-Backbone interact. energy: -0.036 local terms energy: -122.821381 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -328.943176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.943176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.943176 (E_RNA) where: Base-Base interactions energy: -205.658 where: short stacking energy: -101.444 Base-Backbone interact. energy: 2.481 local terms energy: -125.766022 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.591 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -221.537848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.537848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.537848 (E_RNA) where: Base-Base interactions energy: -122.119 where: short stacking energy: -61.672 Base-Backbone interact. energy: -0.381 local terms energy: -99.037838 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -145.566936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.566936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.566936 (E_RNA) where: Base-Base interactions energy: -65.754 where: short stacking energy: -41.910 Base-Backbone interact. energy: -0.721 local terms energy: -79.092770 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -2.941 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: 72 Temperature: 0.900000 Total energy: -613.003728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.003728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.003728 (E_RNA) where: Base-Base interactions energy: -453.792 where: short stacking energy: -182.111 Base-Backbone interact. energy: -0.001 local terms energy: -159.209959 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.078 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -603.846565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846565 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.588 local terms energy: -166.932440 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -51.815 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -580.094963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094963 (E_RNA) where: Base-Base interactions energy: -431.780 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.321 local terms energy: -147.994053 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -574.024012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.024012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024012 (E_RNA) where: Base-Base interactions energy: -420.848 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.156 local terms energy: -153.050214 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.927 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: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -562.957454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.957454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957454 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.028 local terms energy: -135.908507 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -460.278710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.278710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.278710 (E_RNA) where: Base-Base interactions energy: -316.917 where: short stacking energy: -126.199 Base-Backbone interact. energy: -0.149 local terms energy: -143.213286 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -29.429 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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -413.375728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.375728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.375728 (E_RNA) where: Base-Base interactions energy: -295.431 where: short stacking energy: -108.512 Base-Backbone interact. energy: -0.590 local terms energy: -117.355157 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -27.018 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -306.038658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.038658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.038658 (E_RNA) where: Base-Base interactions energy: -200.506 where: short stacking energy: -88.171 Base-Backbone interact. energy: -0.558 local terms energy: -104.974894 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -19.951 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -253.770266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.770266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.770266 (E_RNA) where: Base-Base interactions energy: -158.118 where: short stacking energy: -74.506 Base-Backbone interact. energy: -0.277 local terms energy: -95.374500 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -149.495307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.495307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.495307 (E_RNA) where: Base-Base interactions energy: -61.063 where: short stacking energy: -48.347 Base-Backbone interact. energy: 0.305 local terms energy: -88.737130 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: 5.577 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) out arg RESULTS//1/siRNA_1_PROK2-c40118e3_01 ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -611.853558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.853558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.853558 (E_RNA) where: Base-Base interactions energy: -441.432 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.000 local terms energy: -170.591156 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -598.114008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114008 (E_RNA) where: Base-Base interactions energy: -441.808 where: short stacking energy: -176.154 Base-Backbone interact. energy: -0.009 local terms energy: -157.598905 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -21.028 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: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -584.251929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.251929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.251929 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.001 local terms energy: -147.558883 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -45.692 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -576.968674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.968674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968674 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.244 local terms energy: -151.978088 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -24.586 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -577.579423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579423 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.072 local terms energy: -152.935487 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -20.062 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: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -463.135697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.135697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.135697 (E_RNA) where: Base-Base interactions energy: -325.234 where: short stacking energy: -130.145 Base-Backbone interact. energy: -0.003 local terms energy: -137.898528 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -420.673638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.673638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.673638 (E_RNA) where: Base-Base interactions energy: -307.061 where: short stacking energy: -104.590 Base-Backbone interact. energy: 0.469 local terms energy: -114.081278 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -316.486564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.486564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.486564 (E_RNA) where: Base-Base interactions energy: -205.911 where: short stacking energy: -93.398 Base-Backbone interact. energy: -0.279 local terms energy: -110.601022 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -225.585213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.585213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.585213 (E_RNA) where: Base-Base interactions energy: -156.764 where: short stacking energy: -71.926 Base-Backbone interact. energy: -0.580 local terms energy: -68.240880 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -10.224 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -11.783 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: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -184.242902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.242902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.242902 (E_RNA) where: Base-Base interactions energy: -98.513 where: short stacking energy: -59.867 Base-Backbone interact. energy: 4.310 local terms energy: -90.040077 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -607.177184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.177184 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -176.441 Base-Backbone interact. energy: -0.309 local terms energy: -165.343396 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -612.542379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.542379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.542379 (E_RNA) where: Base-Base interactions energy: -445.701 where: short stacking energy: -178.365 Base-Backbone interact. energy: -0.001 local terms energy: -167.927067 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.996 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: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -588.100671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100671 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.003 local terms energy: -157.122214 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -45.974 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -583.872764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.872764 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.001 local terms energy: -158.498824 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.462 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -577.082899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.082899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.082899 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.037 local terms energy: -151.878948 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -45.003 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: 74 Temperature: 1.150000 Total energy: -451.879348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.879348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.879348 (E_RNA) where: Base-Base interactions energy: -327.779 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.173 local terms energy: -123.927515 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -430.258776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.258776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.258776 (E_RNA) where: Base-Base interactions energy: -303.893 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.855 local terms energy: -125.510895 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -282.589175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.589175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.589175 (E_RNA) where: Base-Base interactions energy: -184.927 where: short stacking energy: -79.794 Base-Backbone interact. energy: 5.705 local terms energy: -105.477535 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -178.578268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.578268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.578268 (E_RNA) where: Base-Base interactions energy: -95.964 where: short stacking energy: -56.213 Base-Backbone interact. energy: 1.205 local terms energy: -84.912240 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -2.040 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -135.638899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.638899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.638899 (E_RNA) where: Base-Base interactions energy: -45.249 where: short stacking energy: -38.090 Base-Backbone interact. energy: -0.704 local terms energy: -89.685953 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -603.547301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.547301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547301 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.581 local terms energy: -165.705469 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -24.296 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -594.058810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.058810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058810 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.246 local terms energy: -153.357533 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -25.747 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: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -590.546312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.546312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546312 (E_RNA) where: Base-Base interactions energy: -432.666 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.112 local terms energy: -157.859373 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -579.458725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.458725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.458725 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.076 local terms energy: -153.269595 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -46.662 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -587.548201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.548201 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.297 local terms energy: -153.022942 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -463.367064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.367064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.367064 (E_RNA) where: Base-Base interactions energy: -329.471 where: short stacking energy: -128.215 Base-Backbone interact. energy: -0.537 local terms energy: -133.358848 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -27.989 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -407.763760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.763760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.763760 (E_RNA) where: Base-Base interactions energy: -294.238 where: short stacking energy: -111.735 Base-Backbone interact. energy: 2.305 local terms energy: -115.830708 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -288.093811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.093811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.093811 (E_RNA) where: Base-Base interactions energy: -197.890 where: short stacking energy: -91.253 Base-Backbone interact. energy: 2.640 local terms energy: -93.326238 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -245.053128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.053128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.053128 (E_RNA) where: Base-Base interactions energy: -156.459 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.792 local terms energy: -88.449062 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -132.893837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.893837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.893837 (E_RNA) where: Base-Base interactions energy: -56.483 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.282 local terms energy: -76.128935 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: 0.036 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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -602.708460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.708460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.708460 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -177.861 Base-Backbone interact. energy: -0.000 local terms energy: -159.043251 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -29.849 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: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -599.923228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.923228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923228 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.003 local terms energy: -159.556106 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.764 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: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -592.251585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.251585 (E_RNA) where: Base-Base interactions energy: -437.359 where: short stacking energy: -177.711 Base-Backbone interact. energy: -0.951 local terms energy: -153.941789 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.683 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: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -577.176267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.176267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.176267 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.193 local terms energy: -143.206399 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -46.869 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: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -585.327949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.327949 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.327 local terms energy: -158.384064 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -486.252602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.252602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.252602 (E_RNA) where: Base-Base interactions energy: -345.538 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.688 local terms energy: -140.026275 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -367.702890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.702890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.702890 (E_RNA) where: Base-Base interactions energy: -258.647 where: short stacking energy: -105.495 Base-Backbone interact. energy: -1.799 local terms energy: -107.257180 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -20.864 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -301.305860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.305860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.305860 (E_RNA) where: Base-Base interactions energy: -199.742 where: short stacking energy: -96.941 Base-Backbone interact. energy: 4.755 local terms energy: -106.318175 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -265.740293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.740293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.740293 (E_RNA) where: Base-Base interactions energy: -166.161 where: short stacking energy: -79.759 Base-Backbone interact. energy: 1.504 local terms energy: -101.082908 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -215.898794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.898794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.898794 (E_RNA) where: Base-Base interactions energy: -113.359 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.235 local terms energy: -102.304342 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -601.806046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.806046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.806046 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -175.818 Base-Backbone interact. energy: -0.013 local terms energy: -160.482183 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -594.986361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.986361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986361 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.411 local terms energy: -157.322871 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -586.463750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.463750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.463750 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.392 local terms energy: -157.899485 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -18.297 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: 77 Temperature: 1.050000 Total energy: -583.870412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.870412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.870412 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.215 local terms energy: -151.763624 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -566.526810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.526810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.526810 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.001 local terms energy: -149.337985 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -464.512640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.512640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.512640 (E_RNA) where: Base-Base interactions energy: -336.190 where: short stacking energy: -136.436 Base-Backbone interact. energy: -0.020 local terms energy: -128.303051 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -32.152 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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -375.409339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.409339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.409339 (E_RNA) where: Base-Base interactions energy: -271.555 where: short stacking energy: -107.523 Base-Backbone interact. energy: -0.506 local terms energy: -103.348540 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -22.689 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -275.362631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.362631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.362631 (E_RNA) where: Base-Base interactions energy: -174.711 where: short stacking energy: -81.079 Base-Backbone interact. energy: 1.287 local terms energy: -101.938587 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -11.621 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -274.593623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.593623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.593623 (E_RNA) where: Base-Base interactions energy: -163.128 where: short stacking energy: -74.521 Base-Backbone interact. energy: -0.372 local terms energy: -111.093769 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -206.180927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.180927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.180927 (E_RNA) where: Base-Base interactions energy: -112.408 where: short stacking energy: -67.565 Base-Backbone interact. energy: -0.668 local terms energy: -93.105651 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -6.980 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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -608.317226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.317226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.317226 (E_RNA) where: Base-Base interactions energy: -448.669 where: short stacking energy: -177.245 Base-Backbone interact. energy: -0.003 local terms energy: -159.645137 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -592.306808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306808 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.002 local terms energy: -166.939831 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -47.509 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: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -583.256379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.256379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.256379 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.003 local terms energy: -157.281715 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -574.174041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.174041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174041 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.003 local terms energy: -145.090523 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -24.446 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -564.738516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.738516 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.733 local terms energy: -142.453114 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.006 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: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -482.241956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.241956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.241956 (E_RNA) where: Base-Base interactions energy: -343.249 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.020 local terms energy: -138.972412 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -378.077069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.077069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.077069 (E_RNA) where: Base-Base interactions energy: -269.984 where: short stacking energy: -104.961 Base-Backbone interact. energy: 1.341 local terms energy: -109.433734 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -20.229 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: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -287.444761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.444761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.444761 (E_RNA) where: Base-Base interactions energy: -183.740 where: short stacking energy: -86.510 Base-Backbone interact. energy: 0.118 local terms energy: -103.823316 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -286.906501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.906501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.906501 (E_RNA) where: Base-Base interactions energy: -179.507 where: short stacking energy: -89.721 Base-Backbone interact. energy: 1.016 local terms energy: -108.415112 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -19.454 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: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -190.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.716507 (E_RNA) where: Base-Base interactions energy: -104.237 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.511 local terms energy: -85.968754 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -6.276 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: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -604.538571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.538571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.538571 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -176.985 Base-Backbone interact. energy: -0.056 local terms energy: -164.122857 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -590.196075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196075 (E_RNA) where: Base-Base interactions energy: -430.389 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.002 local terms energy: -159.805251 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -593.617922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617922 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -177.394 Base-Backbone interact. energy: -0.001 local terms energy: -152.050660 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -587.760616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760616 (E_RNA) where: Base-Base interactions energy: -434.819 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.007 local terms energy: -152.934192 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -583.274130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.274130 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.215 local terms energy: -155.343290 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -46.189 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -498.465080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.465080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.465080 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.171 local terms energy: -134.693112 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -371.542614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.542614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.542614 (E_RNA) where: Base-Base interactions energy: -264.903 where: short stacking energy: -100.454 Base-Backbone interact. energy: -1.818 local terms energy: -104.821669 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -283.061899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.061899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.061899 (E_RNA) where: Base-Base interactions energy: -182.432 where: short stacking energy: -90.411 Base-Backbone interact. energy: -0.207 local terms energy: -100.423180 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -291.539939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.539939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.539939 (E_RNA) where: Base-Base interactions energy: -190.355 where: short stacking energy: -80.419 Base-Backbone interact. energy: -0.823 local terms energy: -100.361925 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -13.458 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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -184.926829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.926829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.926829 (E_RNA) where: Base-Base interactions energy: -95.904 where: short stacking energy: -53.933 Base-Backbone interact. energy: 1.850 local terms energy: -90.873230 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -4.911 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: 80 Temperature: 0.900000 Total energy: -604.623769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.623769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623769 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.766 local terms energy: -161.701851 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.053 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -591.842085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.842085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.842085 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.076 local terms energy: -157.618227 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.453 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -595.418758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.418758 (E_RNA) where: Base-Base interactions energy: -431.279 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.032 local terms energy: -164.107939 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -21.578 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -571.171298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.171298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.171298 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.008 local terms energy: -149.535481 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.810 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -575.310567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310567 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.160 local terms energy: -152.322444 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -472.893320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.893320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.893320 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -141.905 Base-Backbone interact. energy: -1.123 local terms energy: -132.485272 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -430.107276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.107276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.107276 (E_RNA) where: Base-Base interactions energy: -299.142 where: short stacking energy: -126.794 Base-Backbone interact. energy: -1.427 local terms energy: -129.538163 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -28.551 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -273.830704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.830704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.830704 (E_RNA) where: Base-Base interactions energy: -188.218 where: short stacking energy: -88.198 Base-Backbone interact. energy: 0.570 local terms energy: -86.397007 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -293.168082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.168082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.168082 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -77.712 Base-Backbone interact. energy: 0.438 local terms energy: -100.332405 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -136.805245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.805245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.805245 (E_RNA) where: Base-Base interactions energy: -46.444 where: short stacking energy: -40.512 Base-Backbone interact. energy: 0.417 local terms energy: -91.147987 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -600.735602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735602 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.041 local terms energy: -159.918240 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -26.716 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -596.376951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376951 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -175.053 Base-Backbone interact. energy: -0.245 local terms energy: -166.740497 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -574.713154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.713154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.713154 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.019 local terms energy: -154.429577 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.905 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -587.644208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.644208 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.126 local terms energy: -161.816040 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.078 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: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -573.809720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.809720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809720 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.594 local terms energy: -149.083247 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -475.299463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.299463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.299463 (E_RNA) where: Base-Base interactions energy: -338.012 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.258 local terms energy: -137.029182 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -404.396670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.396670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.396670 (E_RNA) where: Base-Base interactions energy: -289.705 where: short stacking energy: -119.443 Base-Backbone interact. energy: -1.177 local terms energy: -113.514602 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -25.832 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -295.943237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.943237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.943237 (E_RNA) where: Base-Base interactions energy: -184.212 where: short stacking energy: -81.235 Base-Backbone interact. energy: -0.752 local terms energy: -110.979644 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -269.661461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.661461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.661461 (E_RNA) where: Base-Base interactions energy: -181.046 where: short stacking energy: -92.080 Base-Backbone interact. energy: 1.681 local terms energy: -90.295926 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -13.261 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -137.232316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.232316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.232316 (E_RNA) where: Base-Base interactions energy: -56.908 where: short stacking energy: -39.097 Base-Backbone interact. energy: -0.437 local terms energy: -79.887285 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -599.150224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.150224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.150224 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.070 local terms energy: -161.969679 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -25.519 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: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -598.154734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.154734 (E_RNA) where: Base-Base interactions energy: -430.157 where: short stacking energy: -165.576 Base-Backbone interact. energy: 0.347 local terms energy: -168.345258 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -588.785978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.785978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785978 (E_RNA) where: Base-Base interactions energy: -438.218 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.002 local terms energy: -150.566815 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -578.619936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.619936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619936 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -174.582 Base-Backbone interact. energy: -0.123 local terms energy: -151.364583 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -575.885649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885649 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.157 local terms energy: -146.950490 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -45.892 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -489.816698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.816698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.816698 (E_RNA) where: Base-Base interactions energy: -359.777 where: short stacking energy: -155.946 Base-Backbone interact. energy: 0.085 local terms energy: -130.124413 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -408.981621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.981621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.981621 (E_RNA) where: Base-Base interactions energy: -291.953 where: short stacking energy: -109.552 Base-Backbone interact. energy: 0.428 local terms energy: -117.456694 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -303.223923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.223923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.223923 (E_RNA) where: Base-Base interactions energy: -203.048 where: short stacking energy: -94.954 Base-Backbone interact. energy: -0.057 local terms energy: -102.259421 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -268.927158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.927158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.927158 (E_RNA) where: Base-Base interactions energy: -173.682 where: short stacking energy: -78.909 Base-Backbone interact. energy: -0.221 local terms energy: -95.024749 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -11.560 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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -139.044926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.044926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.044926 (E_RNA) where: Base-Base interactions energy: -59.760 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.277 local terms energy: -79.007639 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -0.377 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -599.738184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.738184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738184 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.022 local terms energy: -164.493293 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -24.282 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: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -599.068634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.068634 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.174 local terms energy: -165.582498 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -573.554114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.554114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554114 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -168.144 Base-Backbone interact. energy: 1.038 local terms energy: -142.817419 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -593.165546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165546 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.005 local terms energy: -161.471856 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -583.871736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871736 (E_RNA) where: Base-Base interactions energy: -427.646 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.615 local terms energy: -155.611435 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.068 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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -473.796263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.796263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.796263 (E_RNA) where: Base-Base interactions energy: -327.430 where: short stacking energy: -135.196 Base-Backbone interact. energy: 0.660 local terms energy: -147.247699 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -373.644012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.644012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.644012 (E_RNA) where: Base-Base interactions energy: -261.391 where: short stacking energy: -111.009 Base-Backbone interact. energy: 1.713 local terms energy: -113.966577 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -17.790 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: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -312.357875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.357875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.357875 (E_RNA) where: Base-Base interactions energy: -202.141 where: short stacking energy: -93.478 Base-Backbone interact. energy: -0.807 local terms energy: -109.575540 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -251.019040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.019040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.019040 (E_RNA) where: Base-Base interactions energy: -158.630 where: short stacking energy: -70.851 Base-Backbone interact. energy: -0.385 local terms energy: -92.003642 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -12.449 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: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -143.023580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.023580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.023580 (E_RNA) where: Base-Base interactions energy: -63.462 where: short stacking energy: -48.496 Base-Backbone interact. energy: -1.270 local terms energy: -78.290661 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -598.308017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308017 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.262 local terms energy: -156.463113 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -594.023468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023468 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.005 local terms energy: -154.129448 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.496 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: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -578.853692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.853692 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.000 local terms energy: -153.464128 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -582.129090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.129090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.129090 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.181 local terms energy: -152.019738 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.783 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -586.226713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226713 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.012 local terms energy: -155.655133 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -474.895997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.895997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.895997 (E_RNA) where: Base-Base interactions energy: -331.169 where: short stacking energy: -140.700 Base-Backbone interact. energy: -0.006 local terms energy: -143.721657 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -39.349 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -412.952580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.952580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.952580 (E_RNA) where: Base-Base interactions energy: -285.358 where: short stacking energy: -130.892 Base-Backbone interact. energy: -0.552 local terms energy: -127.042684 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -277.405266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.405266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.405266 (E_RNA) where: Base-Base interactions energy: -173.419 where: short stacking energy: -88.673 Base-Backbone interact. energy: -0.860 local terms energy: -103.125595 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -254.553738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.553738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.553738 (E_RNA) where: Base-Base interactions energy: -161.240 where: short stacking energy: -69.449 Base-Backbone interact. energy: -1.536 local terms energy: -91.777649 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -6.716 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: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -154.844946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.844946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.844946 (E_RNA) where: Base-Base interactions energy: -57.886 where: short stacking energy: -45.257 Base-Backbone interact. energy: -0.058 local terms energy: -96.901557 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -604.937897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.937897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937897 (E_RNA) where: Base-Base interactions energy: -436.496 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.487 local terms energy: -167.954974 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -600.778346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.778346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.778346 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.587 local terms energy: -170.547591 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.784 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: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -581.035675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.035675 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.000 local terms energy: -154.981581 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -47.034 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: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -590.917326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.917326 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.008 local terms energy: -151.438196 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -46.008 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: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -574.545298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.545298 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -167.359 Base-Backbone interact. energy: -1.182 local terms energy: -150.317728 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -488.331580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.331580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.331580 (E_RNA) where: Base-Base interactions energy: -344.271 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.206 local terms energy: -143.854270 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -412.983883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.983883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.983883 (E_RNA) where: Base-Base interactions energy: -294.964 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.367 local terms energy: -117.653269 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -29.349 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: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -277.502098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.502098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.502098 (E_RNA) where: Base-Base interactions energy: -183.471 where: short stacking energy: -92.883 Base-Backbone interact. energy: -0.143 local terms energy: -93.888272 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -12.183 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: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -222.234293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.234293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.234293 (E_RNA) where: Base-Base interactions energy: -133.417 where: short stacking energy: -67.754 Base-Backbone interact. energy: -0.541 local terms energy: -88.276513 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -140.301835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.301835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.301835 (E_RNA) where: Base-Base interactions energy: -63.124 where: short stacking energy: -42.560 Base-Backbone interact. energy: -0.477 local terms energy: -79.598221 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: 6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -613.965021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.965021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.965021 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -178.282 Base-Backbone interact. energy: -0.049 local terms energy: -172.125863 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -601.667520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.667520 (E_RNA) where: Base-Base interactions energy: -435.773 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.278 local terms energy: -165.616347 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -594.470326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.470326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470326 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.089 local terms energy: -161.046690 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -585.699599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699599 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -175.612 Base-Backbone interact. energy: -0.159 local terms energy: -148.942691 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.189 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: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -575.120003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.120003 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.014 local terms energy: -149.545433 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -44.424 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -477.902890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.902890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.902890 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -146.000 Base-Backbone interact. energy: 0.298 local terms energy: -126.700754 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -39.061 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: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -430.326387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.326387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.326387 (E_RNA) where: Base-Base interactions energy: -306.282 where: short stacking energy: -127.306 Base-Backbone interact. energy: 0.406 local terms energy: -124.450264 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -279.893049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.893049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.893049 (E_RNA) where: Base-Base interactions energy: -173.449 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.601 local terms energy: -105.842890 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -21.883 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -211.328892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.328892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.328892 (E_RNA) where: Base-Base interactions energy: -121.641 where: short stacking energy: -52.531 Base-Backbone interact. energy: -0.849 local terms energy: -88.839619 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: 4.531 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: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -160.947563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.947563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.947563 (E_RNA) where: Base-Base interactions energy: -75.779 where: short stacking energy: -59.829 Base-Backbone interact. energy: -0.252 local terms energy: -84.916285 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -7.621 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -604.782609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.782609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.782609 (E_RNA) where: Base-Base interactions energy: -441.602 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.472 local terms energy: -162.708530 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.397 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -594.753683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.753683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753683 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -177.513 Base-Backbone interact. energy: -0.496 local terms energy: -153.830831 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -47.282 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -573.794810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.794810 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.063 local terms energy: -153.290717 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -43.259 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: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -570.947345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947345 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.001 local terms energy: -147.885038 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -47.515 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -562.459296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.459296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459296 (E_RNA) where: Base-Base interactions energy: -408.478 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.120 local terms energy: -153.861499 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -487.042799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.042799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.042799 (E_RNA) where: Base-Base interactions energy: -342.427 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.663 local terms energy: -143.952149 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -42.634 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -395.230334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.230334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.230334 (E_RNA) where: Base-Base interactions energy: -271.772 where: short stacking energy: -112.330 Base-Backbone interact. energy: -0.531 local terms energy: -122.927564 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -203.041185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.041185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.041185 (E_RNA) where: Base-Base interactions energy: -114.658 where: short stacking energy: -67.288 Base-Backbone interact. energy: -1.477 local terms energy: -86.906180 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -5.978 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -264.255553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.255553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.255553 (E_RNA) where: Base-Base interactions energy: -167.623 where: short stacking energy: -82.464 Base-Backbone interact. energy: 0.537 local terms energy: -97.169737 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -151.302059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.302059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.302059 (E_RNA) where: Base-Base interactions energy: -67.359 where: short stacking energy: -47.441 Base-Backbone interact. energy: 1.539 local terms energy: -85.482610 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: 0.884 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: 88 Temperature: 0.900000 Total energy: -608.790085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790085 (E_RNA) where: Base-Base interactions energy: -448.656 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.305 local terms energy: -159.829001 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -26.433 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -601.470081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.470081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.470081 (E_RNA) where: Base-Base interactions energy: -440.666 where: short stacking energy: -172.932 Base-Backbone interact. energy: -0.014 local terms energy: -161.763635 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -584.119933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.119933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.119933 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.002 local terms energy: -146.506814 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -46.050 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: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -580.816711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816711 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.312 local terms energy: -151.129047 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -572.511394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.511394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.511394 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.000 local terms energy: -145.305493 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -27.156 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: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -467.014925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.014925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.014925 (E_RNA) where: Base-Base interactions energy: -325.723 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.006 local terms energy: -141.285716 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -396.629420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.629420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.629420 (E_RNA) where: Base-Base interactions energy: -277.227 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.631 local terms energy: -119.443811 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -223.607150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.607150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.607150 (E_RNA) where: Base-Base interactions energy: -114.669 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.918 local terms energy: -108.020424 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -266.325596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.325596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.325596 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -74.867 Base-Backbone interact. energy: -0.433 local terms energy: -110.229188 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -144.306558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.306558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.306558 (E_RNA) where: Base-Base interactions energy: -55.634 where: short stacking energy: -46.453 Base-Backbone interact. energy: -0.498 local terms energy: -89.061973 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -606.956938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.956938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.956938 (E_RNA) where: Base-Base interactions energy: -442.916 where: short stacking energy: -175.757 Base-Backbone interact. energy: -0.011 local terms energy: -165.156579 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -601.457013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457013 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.043 local terms energy: -165.842532 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -584.941095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.941095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.941095 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.239 local terms energy: -150.263928 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -45.319 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -563.385119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.385119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385119 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.624 local terms energy: -137.177449 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -573.498561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.498561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.498561 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -153.300 Base-Backbone interact. energy: -1.491 local terms energy: -155.549475 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -478.036127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.036127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.036127 (E_RNA) where: Base-Base interactions energy: -339.119 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.060 local terms energy: -138.857099 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -418.285103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.285103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.285103 (E_RNA) where: Base-Base interactions energy: -312.129 where: short stacking energy: -127.733 Base-Backbone interact. energy: -0.507 local terms energy: -105.649603 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -25.326 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: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -231.529792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.529792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.529792 (E_RNA) where: Base-Base interactions energy: -132.626 where: short stacking energy: -76.431 Base-Backbone interact. energy: -0.369 local terms energy: -98.535085 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -13.130 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -273.045334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.045334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.045334 (E_RNA) where: Base-Base interactions energy: -170.061 where: short stacking energy: -75.864 Base-Backbone interact. energy: -0.419 local terms energy: -102.565142 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -8.495 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -145.452124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.452124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.452124 (E_RNA) where: Base-Base interactions energy: -57.051 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.252 local terms energy: -88.149365 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -3.437 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: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -600.345551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.345551 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.001 local terms energy: -159.223908 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -595.563621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.563621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.563621 (E_RNA) where: Base-Base interactions energy: -436.983 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.000 local terms energy: -158.580026 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.402 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -584.745689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.745689 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.003 local terms energy: -150.756969 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -46.279 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -584.766736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.766736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.766736 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -176.788 Base-Backbone interact. energy: -0.869 local terms energy: -154.554321 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -48.081 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: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -568.547440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.547440 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.575 local terms energy: -155.697959 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -498.646640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.646640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.646640 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.888 local terms energy: -143.075624 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -375.939595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.939595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.939595 (E_RNA) where: Base-Base interactions energy: -276.794 where: short stacking energy: -123.278 Base-Backbone interact. energy: -1.378 local terms energy: -97.767924 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -20.271 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: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -235.377884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.377884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.377884 (E_RNA) where: Base-Base interactions energy: -121.583 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.558 local terms energy: -113.236444 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -283.921432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.921432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.921432 (E_RNA) where: Base-Base interactions energy: -174.554 where: short stacking energy: -83.109 Base-Backbone interact. energy: -0.649 local terms energy: -108.718179 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -13.615 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -140.510537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.510537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.510537 (E_RNA) where: Base-Base interactions energy: -66.287 where: short stacking energy: -47.304 Base-Backbone interact. energy: -0.130 local terms energy: -74.093060 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -605.069352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.069352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.069352 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.003 local terms energy: -165.162925 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -608.546288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.546288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.546288 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.330 local terms energy: -167.890773 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -27.367 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: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -588.032635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.032635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.032635 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.042 local terms energy: -157.648245 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -590.934637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.934637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.934637 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.001 local terms energy: -161.173048 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -584.508482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.508482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.508482 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -169.122 Base-Backbone interact. energy: 0.860 local terms energy: -157.710603 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.342 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -478.477463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.477463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.477463 (E_RNA) where: Base-Base interactions energy: -354.407 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.059 local terms energy: -124.828079 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -374.484221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.484221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.484221 (E_RNA) where: Base-Base interactions energy: -260.543 where: short stacking energy: -109.030 Base-Backbone interact. energy: -1.125 local terms energy: -112.816319 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -23.393 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: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -286.152888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.152888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.152888 (E_RNA) where: Base-Base interactions energy: -186.260 where: short stacking energy: -87.817 Base-Backbone interact. energy: -0.052 local terms energy: -99.841320 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -255.437974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.437974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.437974 (E_RNA) where: Base-Base interactions energy: -161.605 where: short stacking energy: -88.876 Base-Backbone interact. energy: 1.088 local terms energy: -94.921486 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -16.250 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: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -182.471732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.471732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.471732 (E_RNA) where: Base-Base interactions energy: -89.936 where: short stacking energy: -50.911 Base-Backbone interact. energy: -0.662 local terms energy: -91.873455 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -0.266 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -604.772171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772171 (E_RNA) where: Base-Base interactions energy: -442.395 where: short stacking energy: -178.178 Base-Backbone interact. energy: -0.149 local terms energy: -162.227737 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -605.221806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.221806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221806 (E_RNA) where: Base-Base interactions energy: -447.174 where: short stacking energy: -179.729 Base-Backbone interact. energy: -0.001 local terms energy: -158.046671 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.813 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -591.047838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047838 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.258 local terms energy: -156.667177 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -29.501 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: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -575.978950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978950 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.106 local terms energy: -144.359054 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -17.548 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: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -503.338550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.338550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.338550 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.396 local terms energy: -142.148496 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -557.972375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.972375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.972375 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.011 local terms energy: -143.422770 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -399.302459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.302459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.302459 (E_RNA) where: Base-Base interactions energy: -288.600 where: short stacking energy: -124.306 Base-Backbone interact. energy: -0.301 local terms energy: -110.401337 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -274.768836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.768836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.768836 (E_RNA) where: Base-Base interactions energy: -178.994 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.640 local terms energy: -95.989218 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -232.350808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.350808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.350808 (E_RNA) where: Base-Base interactions energy: -131.476 where: short stacking energy: -65.327 Base-Backbone interact. energy: 0.038 local terms energy: -100.913273 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -13.130 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -232.788027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.788027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.788027 (E_RNA) where: Base-Base interactions energy: -137.541 where: short stacking energy: -72.072 Base-Backbone interact. energy: 0.389 local terms energy: -95.636180 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -607.053132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.053132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.053132 (E_RNA) where: Base-Base interactions energy: -445.319 where: short stacking energy: -178.679 Base-Backbone interact. energy: -0.001 local terms energy: -161.732889 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.668 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: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -597.660966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.660966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.660966 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.000 local terms energy: -159.664093 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -25.679 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -590.257756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.257756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257756 (E_RNA) where: Base-Base interactions energy: -428.584 where: short stacking energy: -174.036 Base-Backbone interact. energy: -1.016 local terms energy: -160.657653 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -572.524901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.524901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.524901 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.289 local terms energy: -145.361575 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.047 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -498.448661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.448661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.448661 (E_RNA) where: Base-Base interactions energy: -358.826 where: short stacking energy: -148.662 Base-Backbone interact. energy: -0.634 local terms energy: -138.988607 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -558.827073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.827073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827073 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -164.748 Base-Backbone interact. energy: 2.920 local terms energy: -142.410098 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -48.472 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: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -378.334620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.334620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.334620 (E_RNA) where: Base-Base interactions energy: -273.123 where: short stacking energy: -100.675 Base-Backbone interact. energy: 4.722 local terms energy: -109.934165 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -25.353 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -288.950531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.950531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.950531 (E_RNA) where: Base-Base interactions energy: -190.608 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.312 local terms energy: -98.030444 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -220.607953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.607953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.607953 (E_RNA) where: Base-Base interactions energy: -130.092 where: short stacking energy: -56.069 Base-Backbone interact. energy: -0.772 local terms energy: -89.743882 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -270.531910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.531910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.531910 (E_RNA) where: Base-Base interactions energy: -180.693 where: short stacking energy: -75.155 Base-Backbone interact. energy: -1.123 local terms energy: -88.715217 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -603.638866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.638866 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -181.696 Base-Backbone interact. energy: -0.140 local terms energy: -162.071015 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -604.199082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199082 (E_RNA) where: Base-Base interactions energy: -439.791 where: short stacking energy: -179.062 Base-Backbone interact. energy: -0.041 local terms energy: -164.941490 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -599.180868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.180868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.180868 (E_RNA) where: Base-Base interactions energy: -439.979 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.000 local terms energy: -159.201645 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -23.241 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: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -573.692079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.692079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692079 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.362 local terms energy: -151.932229 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -19.573 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -580.594373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.594373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594373 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -170.250 Base-Backbone interact. energy: 0.053 local terms energy: -153.467428 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -22.658 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: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -477.141098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.141098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.141098 (E_RNA) where: Base-Base interactions energy: -342.594 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.191 local terms energy: -134.356292 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -334.928668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.928668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.928668 (E_RNA) where: Base-Base interactions energy: -221.595 where: short stacking energy: -102.652 Base-Backbone interact. energy: -0.848 local terms energy: -112.485566 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -22.193 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: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -389.803931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.803931 (E_RNA) where: Base-Base interactions energy: -289.074 where: short stacking energy: -109.925 Base-Backbone interact. energy: 9.619 local terms energy: -110.348807 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -22.022 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: 94 Temperature: 1.300000 Total energy: -276.268769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.268769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.268769 (E_RNA) where: Base-Base interactions energy: -189.164 where: short stacking energy: -79.503 Base-Backbone interact. energy: -1.240 local terms energy: -85.864687 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -5.646 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: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -235.574086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.574086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.574086 (E_RNA) where: Base-Base interactions energy: -151.252 where: short stacking energy: -69.304 Base-Backbone interact. energy: -0.407 local terms energy: -83.986446 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -610.585398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.585398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.585398 (E_RNA) where: Base-Base interactions energy: -447.033 where: short stacking energy: -175.113 Base-Backbone interact. energy: -0.008 local terms energy: -163.544105 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -596.162262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.162262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162262 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -175.137 Base-Backbone interact. energy: -0.160 local terms energy: -157.257397 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -593.328980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.328980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328980 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.185 local terms energy: -157.319021 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -579.536210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536210 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.509 local terms energy: -149.959126 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -574.469005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469005 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.002 local terms energy: -151.605647 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.279 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -452.974355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.974355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.974355 (E_RNA) where: Base-Base interactions energy: -325.044 where: short stacking energy: -127.129 Base-Backbone interact. energy: -0.687 local terms energy: -127.243141 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.697 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: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -316.144313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.144313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.144313 (E_RNA) where: Base-Base interactions energy: -211.341 where: short stacking energy: -91.177 Base-Backbone interact. energy: -0.330 local terms energy: -104.473560 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -397.640308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.640308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.640308 (E_RNA) where: Base-Base interactions energy: -296.417 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.920 local terms energy: -100.302448 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -323.240717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.240717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.240717 (E_RNA) where: Base-Base interactions energy: -225.825 where: short stacking energy: -87.426 Base-Backbone interact. energy: -1.525 local terms energy: -99.110522 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -268.787182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.787182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.787182 (E_RNA) where: Base-Base interactions energy: -186.678 where: short stacking energy: -78.577 Base-Backbone interact. energy: -0.952 local terms energy: -81.156941 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -8.996 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: 96 Temperature: 0.900000 Total energy: -616.117571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.117571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.117571 (E_RNA) where: Base-Base interactions energy: -451.792 where: short stacking energy: -180.004 Base-Backbone interact. energy: -0.005 local terms energy: -164.656992 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -26.331 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: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -601.005300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.005300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005300 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -174.529 Base-Backbone interact. energy: -0.010 local terms energy: -161.795748 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -594.626610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.626610 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.578 local terms energy: -156.675558 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.982 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -585.466406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466406 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.004 local terms energy: -157.462263 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -562.579304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579304 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.211 local terms energy: -153.040700 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.386 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -455.289489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.289489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.289489 (E_RNA) where: Base-Base interactions energy: -327.415 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.775 local terms energy: -127.099694 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -391.891567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.891567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.891567 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.513 local terms energy: -125.450027 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -301.576465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.576465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.576465 (E_RNA) where: Base-Base interactions energy: -207.701 where: short stacking energy: -82.950 Base-Backbone interact. energy: -1.280 local terms energy: -92.596104 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -344.122880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.122880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.122880 (E_RNA) where: Base-Base interactions energy: -225.977 where: short stacking energy: -96.676 Base-Backbone interact. energy: -0.433 local terms energy: -117.712930 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -269.431951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.431951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.431951 (E_RNA) where: Base-Base interactions energy: -190.066 where: short stacking energy: -74.083 Base-Backbone interact. energy: -0.271 local terms energy: -79.094984 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -6.033 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: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -598.790042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790042 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.159 local terms energy: -166.194152 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -587.892349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.892349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892349 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.003 local terms energy: -158.535246 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.853 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: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -589.757170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.757170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.757170 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -162.057 Base-Backbone interact. energy: 1.354 local terms energy: -170.984193 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.219 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: 97 Temperature: 1.050000 Total energy: -575.289627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.289627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.289627 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.002 local terms energy: -149.244141 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -25.217 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -571.875821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875821 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -173.579 Base-Backbone interact. energy: 0.321 local terms energy: -148.870484 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -441.097994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.097994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.097994 (E_RNA) where: Base-Base interactions energy: -306.798 where: short stacking energy: -128.756 Base-Backbone interact. energy: -0.788 local terms energy: -133.512720 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -28.085 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -395.431578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.431578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.431578 (E_RNA) where: Base-Base interactions energy: -279.857 where: short stacking energy: -113.931 Base-Backbone interact. energy: 4.980 local terms energy: -120.554638 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -19.383 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: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -350.889758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.889758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.889758 (E_RNA) where: Base-Base interactions energy: -245.894 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.970 local terms energy: -104.026067 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -277.965153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.965153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.965153 (E_RNA) where: Base-Base interactions energy: -180.203 where: short stacking energy: -76.377 Base-Backbone interact. energy: -0.283 local terms energy: -97.479532 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -17.229 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -233.781787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.781787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.781787 (E_RNA) where: Base-Base interactions energy: -149.168 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.331 local terms energy: -84.283468 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -5.731 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -613.542035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.542035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.542035 (E_RNA) where: Base-Base interactions energy: -453.882 where: short stacking energy: -178.005 Base-Backbone interact. energy: -0.004 local terms energy: -159.656227 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -592.550135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.550135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.550135 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.016 local terms energy: -149.288219 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -596.764788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.764788 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.284 local terms energy: -170.310011 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.178 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: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -584.253052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.253052 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.042 local terms energy: -153.016788 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -26.646 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -570.167094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.167094 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.166 local terms energy: -146.694130 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -459.382375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.382375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.382375 (E_RNA) where: Base-Base interactions energy: -320.567 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.338 local terms energy: -138.477316 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.654 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: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -371.558330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.558330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.558330 (E_RNA) where: Base-Base interactions energy: -260.767 where: short stacking energy: -106.807 Base-Backbone interact. energy: -2.148 local terms energy: -108.642980 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -20.982 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: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -361.071663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.071663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.071663 (E_RNA) where: Base-Base interactions energy: -250.973 where: short stacking energy: -101.159 Base-Backbone interact. energy: 0.614 local terms energy: -110.712196 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.719 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -259.955174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.955174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.955174 (E_RNA) where: Base-Base interactions energy: -169.430 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.232 local terms energy: -90.293125 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -9.938 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -290.647560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.647560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.647560 (E_RNA) where: Base-Base interactions energy: -182.476 where: short stacking energy: -86.138 Base-Backbone interact. energy: -1.316 local terms energy: -106.855786 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -603.316541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.316541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.316541 (E_RNA) where: Base-Base interactions energy: -443.289 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.014 local terms energy: -160.013154 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -588.164920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.164920 (E_RNA) where: Base-Base interactions energy: -432.141 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.081 local terms energy: -155.943148 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -585.039562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039562 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.043 local terms energy: -162.289515 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -21.973 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: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -583.241123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.241123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241123 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.297 local terms energy: -154.576471 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.866 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: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -571.918520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.918520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918520 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.219 local terms energy: -150.970146 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.223 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: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -467.832695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.832695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.832695 (E_RNA) where: Base-Base interactions energy: -334.217 where: short stacking energy: -131.564 Base-Backbone interact. energy: -0.074 local terms energy: -133.541224 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -37.054 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -376.137591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.137591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.137591 (E_RNA) where: Base-Base interactions energy: -248.689 where: short stacking energy: -112.369 Base-Backbone interact. energy: -0.324 local terms energy: -127.124647 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -366.338314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.338314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.338314 (E_RNA) where: Base-Base interactions energy: -255.735 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.198 local terms energy: -110.405598 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -292.910880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.910880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.910880 (E_RNA) where: Base-Base interactions energy: -198.636 where: short stacking energy: -89.086 Base-Backbone interact. energy: -0.290 local terms energy: -93.985172 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -13.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -244.532802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.532802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.532802 (E_RNA) where: Base-Base interactions energy: -154.028 where: short stacking energy: -75.731 Base-Backbone interact. energy: 1.204 local terms energy: -91.709285 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -12.284 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: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -607.483617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.483617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483617 (E_RNA) where: Base-Base interactions energy: -449.403 where: short stacking energy: -175.588 Base-Backbone interact. energy: -1.326 local terms energy: -157.237702 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.094 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: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -590.632840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632840 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.222 local terms energy: -160.912403 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -583.596054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.596054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596054 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.343 local terms energy: -151.067294 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -570.620553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620553 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.100 local terms energy: -151.331670 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -586.876976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.876976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.876976 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -168.158 Base-Backbone interact. energy: 0.403 local terms energy: -151.116513 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.696 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -472.240898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.240898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.240898 (E_RNA) where: Base-Base interactions energy: -333.993 where: short stacking energy: -138.925 Base-Backbone interact. energy: 0.098 local terms energy: -138.346503 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -39.710 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -405.046966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.046966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.046966 (E_RNA) where: Base-Base interactions energy: -272.665 where: short stacking energy: -117.961 Base-Backbone interact. energy: 1.673 local terms energy: -134.054383 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -349.381419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.381419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.381419 (E_RNA) where: Base-Base interactions energy: -238.767 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.405 local terms energy: -110.208553 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -310.836812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.836812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.836812 (E_RNA) where: Base-Base interactions energy: -202.538 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.423 local terms energy: -107.875844 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -14.884 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -167.303470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.303470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.303470 (E_RNA) where: Base-Base interactions energy: -97.799 where: short stacking energy: -47.662 Base-Backbone interact. energy: 5.622 local terms energy: -75.126453 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -608.675203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.675203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.675203 (E_RNA) where: Base-Base interactions energy: -455.491 where: short stacking energy: -179.545 Base-Backbone interact. energy: -0.699 local terms energy: -152.484694 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -23.551 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -594.097459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097459 (E_RNA) where: Base-Base interactions energy: -442.684 where: short stacking energy: -177.337 Base-Backbone interact. energy: -0.001 local terms energy: -151.413039 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -598.586646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586646 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.213 local terms energy: -161.523238 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.521 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -582.292912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.292912 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.037 local terms energy: -154.310249 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.898 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -562.530710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530710 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.575 local terms energy: -148.416954 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -482.994667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.994667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.994667 (E_RNA) where: Base-Base interactions energy: -333.228 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.218 local terms energy: -149.548573 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.196 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -428.032211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.032211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.032211 (E_RNA) where: Base-Base interactions energy: -310.036 where: short stacking energy: -125.702 Base-Backbone interact. energy: -1.175 local terms energy: -116.820932 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -322.077038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.077038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.077038 (E_RNA) where: Base-Base interactions energy: -212.201 where: short stacking energy: -100.339 Base-Backbone interact. energy: -0.050 local terms energy: -109.826116 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -21.880 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -368.522984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.522984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.522984 (E_RNA) where: Base-Base interactions energy: -246.295 where: short stacking energy: -112.153 Base-Backbone interact. energy: -0.157 local terms energy: -122.071147 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -24.824 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -144.276226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.276226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.276226 (E_RNA) where: Base-Base interactions energy: -66.562 where: short stacking energy: -38.322 Base-Backbone interact. energy: 0.214 local terms energy: -77.928327 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -605.078815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.078815 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -179.237 Base-Backbone interact. energy: -0.280 local terms energy: -161.306098 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -590.951049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.951049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951049 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.001 local terms energy: -154.386618 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.307 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: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -587.374390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.374390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.374390 (E_RNA) where: Base-Base interactions energy: -424.599 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.021 local terms energy: -162.753993 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.773 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -573.426110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.426110 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.024 local terms energy: -153.585919 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -564.129979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129979 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.002 local terms energy: -145.034104 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -482.383397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.383397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.383397 (E_RNA) where: Base-Base interactions energy: -344.754 where: short stacking energy: -146.149 Base-Backbone interact. energy: 0.075 local terms energy: -137.704902 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -444.857884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.857884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.857884 (E_RNA) where: Base-Base interactions energy: -324.996 where: short stacking energy: -124.028 Base-Backbone interact. energy: -0.607 local terms energy: -119.254722 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -313.136712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.136712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.136712 (E_RNA) where: Base-Base interactions energy: -195.447 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.801 local terms energy: -116.888487 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -366.871632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.871632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.871632 (E_RNA) where: Base-Base interactions energy: -254.221 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.666 local terms energy: -111.985019 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -158.725388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.725388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.725388 (E_RNA) where: Base-Base interactions energy: -88.412 where: short stacking energy: -59.049 Base-Backbone interact. energy: 0.827 local terms energy: -71.140318 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: 3.428 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -607.277783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.277783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.277783 (E_RNA) where: Base-Base interactions energy: -446.978 where: short stacking energy: -178.790 Base-Backbone interact. energy: -0.007 local terms energy: -160.293148 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -606.472180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.472180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472180 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -178.737 Base-Backbone interact. energy: -0.002 local terms energy: -163.847440 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -577.625246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625246 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.008 local terms energy: -158.384800 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -25.900 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: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -587.579312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.579312 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.000 local terms energy: -153.987639 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -555.607050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607050 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.162 local terms energy: -146.779987 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -42.102 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -480.996702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.996702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.996702 (E_RNA) where: Base-Base interactions energy: -340.918 where: short stacking energy: -135.036 Base-Backbone interact. energy: 0.871 local terms energy: -140.949794 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -447.589418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.589418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.589418 (E_RNA) where: Base-Base interactions energy: -313.196 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.230 local terms energy: -134.162669 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -35.618 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: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -410.856376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.856376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.856376 (E_RNA) where: Base-Base interactions energy: -285.040 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.315 local terms energy: -125.501253 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -328.787105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.787105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.787105 (E_RNA) where: Base-Base interactions energy: -232.156 where: short stacking energy: -96.164 Base-Backbone interact. energy: -0.166 local terms energy: -96.464364 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -20.208 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -152.980104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.980104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.980104 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -41.399 Base-Backbone interact. energy: 1.626 local terms energy: -86.113803 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -594.674408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.674408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674408 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.101 local terms energy: -163.889859 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -597.381176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381176 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.909 local terms energy: -163.540483 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.284728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.284728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284728 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.000 local terms energy: -161.820763 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.123 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -580.580112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.580112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580112 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -166.879 Base-Backbone interact. energy: -1.127 local terms energy: -145.291527 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -564.352654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352654 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.048 local terms energy: -136.866221 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -42.883 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: 104 Temperature: 1.150000 Total energy: -484.256679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.256679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.256679 (E_RNA) where: Base-Base interactions energy: -336.740 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.233 local terms energy: -147.283014 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -426.080099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.080099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.080099 (E_RNA) where: Base-Base interactions energy: -299.536 where: short stacking energy: -130.431 Base-Backbone interact. energy: -0.302 local terms energy: -126.541852 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -453.644559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.644559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.644559 (E_RNA) where: Base-Base interactions energy: -318.083 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.287 local terms energy: -135.275050 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -34.772 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -344.841239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.841239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.841239 (E_RNA) where: Base-Base interactions energy: -234.428 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.708 local terms energy: -109.704925 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -18.053 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -147.904256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.904256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.904256 (E_RNA) where: Base-Base interactions energy: -51.735 where: short stacking energy: -35.834 Base-Backbone interact. energy: -0.428 local terms energy: -95.741162 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: 4.938 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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -603.040896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040896 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.124 local terms energy: -163.639629 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.845 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: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -599.549602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.549602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.549602 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.001 local terms energy: -162.547530 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -588.159510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159510 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.293 local terms energy: -164.055038 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -583.292203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.292203 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.000 local terms energy: -160.093821 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -578.586030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586030 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.007 local terms energy: -157.816199 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -458.840451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.840451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.840451 (E_RNA) where: Base-Base interactions energy: -319.693 where: short stacking energy: -137.733 Base-Backbone interact. energy: 1.101 local terms energy: -141.471359 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.013 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: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -483.210601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.210601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.210601 (E_RNA) where: Base-Base interactions energy: -344.902 where: short stacking energy: -144.689 Base-Backbone interact. energy: -0.227 local terms energy: -138.081509 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -434.314246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.314246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.314246 (E_RNA) where: Base-Base interactions energy: -298.646 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.602 local terms energy: -135.065884 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -32.796 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -416.194579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.194579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.194579 (E_RNA) where: Base-Base interactions energy: -298.057 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.510 local terms energy: -117.627943 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -31.476 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -125.311471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.311471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.311471 (E_RNA) where: Base-Base interactions energy: -44.253 where: short stacking energy: -40.837 Base-Backbone interact. energy: -0.480 local terms energy: -80.578527 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: 6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -597.137457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.137457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.137457 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.042 local terms energy: -163.470665 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -599.358660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358660 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -178.765 Base-Backbone interact. energy: -0.001 local terms energy: -159.082212 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.660 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -579.508630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.508630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508630 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.056 local terms energy: -148.450638 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.040 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -584.298573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.298573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298573 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.327 local terms energy: -158.031263 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -25.677 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -583.422444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.422444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.422444 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -160.138 Base-Backbone interact. energy: 0.394 local terms energy: -157.142720 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -19.014 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -463.540474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.540474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.540474 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.003 local terms energy: -138.287855 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -485.170755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.170755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.170755 (E_RNA) where: Base-Base interactions energy: -349.386 where: short stacking energy: -141.916 Base-Backbone interact. energy: 0.391 local terms energy: -136.175866 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -34.309 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -449.702420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.702420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.702420 (E_RNA) where: Base-Base interactions energy: -315.926 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.740 local terms energy: -133.036659 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -32.529 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -411.049152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.049152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.049152 (E_RNA) where: Base-Base interactions energy: -295.568 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.222 local terms energy: -115.258833 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -33.718 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -148.983211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.983211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.983211 (E_RNA) where: Base-Base interactions energy: -54.933 where: short stacking energy: -45.422 Base-Backbone interact. energy: -0.861 local terms energy: -94.919770 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -601.022643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022643 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -177.149 Base-Backbone interact. energy: -0.168 local terms energy: -159.138052 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -614.653491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.653491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.653491 (E_RNA) where: Base-Base interactions energy: -445.235 where: short stacking energy: -179.379 Base-Backbone interact. energy: -0.002 local terms energy: -169.416480 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -590.101167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.101167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.101167 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.282 local terms energy: -148.317919 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.170 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: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -589.902616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902616 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.001 local terms energy: -163.422025 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.419 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -574.506413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.506413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.506413 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -158.855 Base-Backbone interact. energy: 0.984 local terms energy: -155.148528 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.674 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -475.917494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.917494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.917494 (E_RNA) where: Base-Base interactions energy: -347.249 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.369 local terms energy: -128.299038 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -438.277653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.277653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.277653 (E_RNA) where: Base-Base interactions energy: -310.943 where: short stacking energy: -130.489 Base-Backbone interact. energy: -0.031 local terms energy: -127.328724 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -423.513498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.513498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.513498 (E_RNA) where: Base-Base interactions energy: -299.814 where: short stacking energy: -122.529 Base-Backbone interact. energy: -1.019 local terms energy: -123.089627 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -414.393948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.393948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.393948 (E_RNA) where: Base-Base interactions energy: -311.368 where: short stacking energy: -114.890 Base-Backbone interact. energy: 0.060 local terms energy: -103.086637 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -21.489 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -141.451732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.451732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.451732 (E_RNA) where: Base-Base interactions energy: -55.719 where: short stacking energy: -42.622 Base-Backbone interact. energy: -0.240 local terms energy: -85.492309 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: 3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -602.102788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.102788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.102788 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.043 local terms energy: -160.632272 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -600.349553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.349553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349553 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.002 local terms energy: -169.863021 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -586.456251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.456251 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.257 local terms energy: -149.008685 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -24.434 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -582.172739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.172739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172739 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.004 local terms energy: -158.475466 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -570.697763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.697763 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.003 local terms energy: -144.778760 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.956 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: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -479.902033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.902033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.902033 (E_RNA) where: Base-Base interactions energy: -346.984 where: short stacking energy: -137.809 Base-Backbone interact. energy: -0.472 local terms energy: -132.446082 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -446.713160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.713160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.713160 (E_RNA) where: Base-Base interactions energy: -311.242 where: short stacking energy: -135.442 Base-Backbone interact. energy: 0.217 local terms energy: -135.688117 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -28.541 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -418.221093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.221093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.221093 (E_RNA) where: Base-Base interactions energy: -294.954 where: short stacking energy: -125.054 Base-Backbone interact. energy: -0.111 local terms energy: -123.156300 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -30.866 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: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -413.021818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.021818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.021818 (E_RNA) where: Base-Base interactions energy: -295.598 where: short stacking energy: -118.216 Base-Backbone interact. energy: -1.621 local terms energy: -115.802789 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -133.040127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.040127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.040127 (E_RNA) where: Base-Base interactions energy: -52.186 where: short stacking energy: -46.871 Base-Backbone interact. energy: 0.938 local terms energy: -81.792659 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -604.513838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.513838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.513838 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.416 local terms energy: -158.755122 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -599.476414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476414 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.004 local terms energy: -162.017079 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -579.559994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.559994 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.853 local terms energy: -154.156580 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.577 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -575.159384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.159384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159384 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.122 local terms energy: -159.202162 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -575.225580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.225580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225580 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.008 local terms energy: -154.521645 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.445 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -440.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.321043 (E_RNA) where: Base-Base interactions energy: -316.843 where: short stacking energy: -132.680 Base-Backbone interact. energy: 0.650 local terms energy: -124.127523 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -474.343760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.343760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.343760 (E_RNA) where: Base-Base interactions energy: -340.723 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.614 local terms energy: -133.006832 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -38.282 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: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -423.068652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.068652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.068652 (E_RNA) where: Base-Base interactions energy: -297.155 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.077 local terms energy: -125.835840 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -386.299500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.299500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.299500 (E_RNA) where: Base-Base interactions energy: -267.160 where: short stacking energy: -112.027 Base-Backbone interact. energy: 0.904 local terms energy: -120.043726 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -142.620908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.620908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.620908 (E_RNA) where: Base-Base interactions energy: -61.112 where: short stacking energy: -58.071 Base-Backbone interact. energy: -0.370 local terms energy: -81.597108 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -603.338981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.338981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338981 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -176.465 Base-Backbone interact. energy: -0.711 local terms energy: -156.373785 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.922 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: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -598.565245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.565245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.565245 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.289 local terms energy: -163.153354 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.566 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -589.179908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.179908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.179908 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.003 local terms energy: -158.888011 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -585.009774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.009774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.009774 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.390 local terms energy: -152.590197 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -568.947031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.947031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.947031 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.193 local terms energy: -150.207521 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -46.520 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: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -448.734053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.734053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.734053 (E_RNA) where: Base-Base interactions energy: -305.390 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.330 local terms energy: -143.014194 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -463.980849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.980849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.980849 (E_RNA) where: Base-Base interactions energy: -338.292 where: short stacking energy: -132.458 Base-Backbone interact. energy: -0.722 local terms energy: -124.967335 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -446.060916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.060916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.060916 (E_RNA) where: Base-Base interactions energy: -312.825 where: short stacking energy: -123.206 Base-Backbone interact. energy: -0.827 local terms energy: -132.408579 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -36.314 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -409.115198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.115198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.115198 (E_RNA) where: Base-Base interactions energy: -298.110 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.382 local terms energy: -110.622728 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -29.976 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: 110 Temperature: 1.350000 Total energy: -131.625202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.625202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.625202 (E_RNA) where: Base-Base interactions energy: -52.008 where: short stacking energy: -43.888 Base-Backbone interact. energy: 1.148 local terms energy: -80.764557 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -9.775 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -612.580467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.580467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.580467 (E_RNA) where: Base-Base interactions energy: -447.781 where: short stacking energy: -181.080 Base-Backbone interact. energy: -0.012 local terms energy: -165.565952 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -592.909098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.909098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909098 (E_RNA) where: Base-Base interactions energy: -434.528 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.803 local terms energy: -157.578236 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.220 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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -591.811479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811479 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.157 local terms energy: -161.467039 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.068 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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -574.141121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141121 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.568 local terms energy: -150.713015 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -44.762 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -590.529594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.529594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529594 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -176.107 Base-Backbone interact. energy: -0.509 local terms energy: -153.020642 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.632 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: 111 Temperature: 1.150000 Total energy: -471.718936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.718936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.718936 (E_RNA) where: Base-Base interactions energy: -352.589 where: short stacking energy: -143.208 Base-Backbone interact. energy: -0.118 local terms energy: -119.011594 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -436.590407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.590407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.590407 (E_RNA) where: Base-Base interactions energy: -303.804 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.201 local terms energy: -132.585031 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -422.795228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.795228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.795228 (E_RNA) where: Base-Base interactions energy: -304.327 where: short stacking energy: -128.810 Base-Backbone interact. energy: -0.339 local terms energy: -118.129884 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -419.505161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.505161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.505161 (E_RNA) where: Base-Base interactions energy: -290.456 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.744 local terms energy: -128.305311 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -31.131 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -118.935932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.935932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.935932 (E_RNA) where: Base-Base interactions energy: -33.840 where: short stacking energy: -33.455 Base-Backbone interact. energy: 1.484 local terms energy: -86.716024 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -606.799970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.799970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.799970 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -174.822 Base-Backbone interact. energy: -0.412 local terms energy: -167.156074 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -48.939 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -600.271137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.271137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.271137 (E_RNA) where: Base-Base interactions energy: -434.791 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.457 local terms energy: -165.023497 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -27.173 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: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -583.390912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.390912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390912 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -169.839 Base-Backbone interact. energy: 1.349 local terms energy: -153.992270 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -581.630075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.630075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630075 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.198 local terms energy: -144.532809 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -46.870 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -571.697910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.697910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697910 (E_RNA) where: Base-Base interactions energy: -417.752 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.004 local terms energy: -153.941832 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -474.045427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.045427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.045427 (E_RNA) where: Base-Base interactions energy: -336.409 where: short stacking energy: -134.484 Base-Backbone interact. energy: -0.156 local terms energy: -137.479724 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -449.749842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.749842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.749842 (E_RNA) where: Base-Base interactions energy: -323.376 where: short stacking energy: -134.619 Base-Backbone interact. energy: -0.961 local terms energy: -125.413218 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -30.595 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: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -426.782548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.782548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.782548 (E_RNA) where: Base-Base interactions energy: -303.138 where: short stacking energy: -124.462 Base-Backbone interact. energy: -0.114 local terms energy: -123.530730 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -29.839 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: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -402.161706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.161706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.161706 (E_RNA) where: Base-Base interactions energy: -301.159 where: short stacking energy: -124.683 Base-Backbone interact. energy: 1.033 local terms energy: -103.151341 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -136.369290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.369290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.369290 (E_RNA) where: Base-Base interactions energy: -55.427 where: short stacking energy: -50.627 Base-Backbone interact. energy: 0.833 local terms energy: -81.775294 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -608.314487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.314487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314487 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.014 local terms energy: -168.807809 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -597.088857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.088857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088857 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.010 local terms energy: -161.390356 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -585.120331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.120331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.120331 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.009 local terms energy: -162.673870 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -582.183170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.183170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183170 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.042 local terms energy: -142.465005 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -572.761523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.761523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.761523 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.065 local terms energy: -155.957978 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -46.811 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -493.160384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.160384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.160384 (E_RNA) where: Base-Base interactions energy: -351.706 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.263 local terms energy: -141.191426 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -438.509678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.509678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.509678 (E_RNA) where: Base-Base interactions energy: -307.510 where: short stacking energy: -133.019 Base-Backbone interact. energy: -0.038 local terms energy: -130.962561 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -34.896 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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -449.478495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.478495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.478495 (E_RNA) where: Base-Base interactions energy: -317.776 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.012 local terms energy: -131.690609 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -29.741 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: 113 Temperature: 1.300000 Total energy: -361.022054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.022054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.022054 (E_RNA) where: Base-Base interactions energy: -258.266 where: short stacking energy: -105.605 Base-Backbone interact. energy: 1.600 local terms energy: -104.356404 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -141.067379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.067379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.067379 (E_RNA) where: Base-Base interactions energy: -58.447 where: short stacking energy: -52.291 Base-Backbone interact. energy: 1.001 local terms energy: -84.452749 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: 1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -599.315207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.315207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315207 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.280 local terms energy: -171.854802 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -604.549237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.549237 (E_RNA) where: Base-Base interactions energy: -440.046 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.044 local terms energy: -164.458804 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -583.519274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519274 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.138 local terms energy: -160.415679 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -562.812733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812733 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.166 local terms energy: -144.614720 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -550.252941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.252941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.252941 (E_RNA) where: Base-Base interactions energy: -410.133 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.602 local terms energy: -139.518419 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -482.335584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.335584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.335584 (E_RNA) where: Base-Base interactions energy: -352.901 where: short stacking energy: -145.428 Base-Backbone interact. energy: -1.017 local terms energy: -128.417596 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -36.370 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -455.268158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.268158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.268158 (E_RNA) where: Base-Base interactions energy: -321.127 where: short stacking energy: -140.730 Base-Backbone interact. energy: -0.091 local terms energy: -134.050019 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -430.670414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.670414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.670414 (E_RNA) where: Base-Base interactions energy: -300.545 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.448 local terms energy: -129.676796 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -385.297357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.297357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.297357 (E_RNA) where: Base-Base interactions energy: -264.276 where: short stacking energy: -108.908 Base-Backbone interact. energy: -1.257 local terms energy: -120.595862 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -124.919200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.919200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.919200 (E_RNA) where: Base-Base interactions energy: -62.678 where: short stacking energy: -37.749 Base-Backbone interact. energy: -1.215 local terms energy: -61.025245 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -0.270 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: 115 Temperature: 0.900000 Total energy: -616.361290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.361290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.361290 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.001 local terms energy: -176.551789 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -609.373022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.373022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.373022 (E_RNA) where: Base-Base interactions energy: -440.696 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.243 local terms energy: -168.433607 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.358 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: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -583.254011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254011 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.175 local terms energy: -164.095812 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -45.580 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -568.242941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.242941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.242941 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -171.413 Base-Backbone interact. energy: 0.339 local terms energy: -141.804124 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.710 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -577.428018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.428018 (E_RNA) where: Base-Base interactions energy: -410.620 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.006 local terms energy: -166.801246 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -26.812 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -486.159744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.159744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.159744 (E_RNA) where: Base-Base interactions energy: -348.212 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.703 local terms energy: -137.244564 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -36.914 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: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -427.841135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.841135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.841135 (E_RNA) where: Base-Base interactions energy: -315.576 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.820 local terms energy: -111.444475 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -447.817308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.817308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.817308 (E_RNA) where: Base-Base interactions energy: -322.401 where: short stacking energy: -127.350 Base-Backbone interact. energy: -0.868 local terms energy: -124.548370 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -32.545 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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -417.977411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.977411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.977411 (E_RNA) where: Base-Base interactions energy: -285.922 where: short stacking energy: -112.860 Base-Backbone interact. energy: -0.714 local terms energy: -133.757663 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -139.598343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.598343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.598343 (E_RNA) where: Base-Base interactions energy: -59.600 where: short stacking energy: -55.005 Base-Backbone interact. energy: -0.842 local terms energy: -79.156568 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -602.695661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.695661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.695661 (E_RNA) where: Base-Base interactions energy: -446.563 where: short stacking energy: -177.979 Base-Backbone interact. energy: -0.158 local terms energy: -155.974191 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -53.046 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: 116 Temperature: 0.950000 Total energy: -591.731970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.731970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.731970 (E_RNA) where: Base-Base interactions energy: -432.160 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.073 local terms energy: -159.499024 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -28.042 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -590.355418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355418 (E_RNA) where: Base-Base interactions energy: -434.533 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.001 local terms energy: -157.765413 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -24.180 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: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -571.629458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.629458 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.007 local terms energy: -161.317466 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -571.255945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255945 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -173.375 Base-Backbone interact. energy: -0.331 local terms energy: -139.726187 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.554 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -471.297281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.297281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.297281 (E_RNA) where: Base-Base interactions energy: -339.868 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.336 local terms energy: -131.093189 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -35.776 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: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -423.333832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.333832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.333832 (E_RNA) where: Base-Base interactions energy: -304.696 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.540 local terms energy: -118.097638 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -28.014 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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -426.860678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.860678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.860678 (E_RNA) where: Base-Base interactions energy: -307.307 where: short stacking energy: -117.364 Base-Backbone interact. energy: 0.807 local terms energy: -120.361302 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -409.978797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.978797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.978797 (E_RNA) where: Base-Base interactions energy: -302.390 where: short stacking energy: -123.633 Base-Backbone interact. energy: -0.191 local terms energy: -108.041572 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -146.734546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.734546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.734546 (E_RNA) where: Base-Base interactions energy: -60.369 where: short stacking energy: -33.862 Base-Backbone interact. energy: -0.471 local terms energy: -85.894607 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: 4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -621.825968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.825968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.825968 (E_RNA) where: Base-Base interactions energy: -453.178 where: short stacking energy: -180.406 Base-Backbone interact. energy: -0.001 local terms energy: -168.646690 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.041 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -595.886746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.886746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886746 (E_RNA) where: Base-Base interactions energy: -437.266 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.012 local terms energy: -158.608758 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -20.586 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -584.132131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.132131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132131 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.002 local terms energy: -152.876434 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -21.996 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -585.747992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.747992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747992 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.003 local terms energy: -150.512485 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -49.996 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: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -565.165736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165736 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.259 local terms energy: -157.771999 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -477.759953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.759953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759953 (E_RNA) where: Base-Base interactions energy: -343.935 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.121 local terms energy: -133.704424 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -37.987 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: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -471.836763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.836763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.836763 (E_RNA) where: Base-Base interactions energy: -349.287 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.362 local terms energy: -122.188433 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -34.915 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: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -444.263967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.263967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.263967 (E_RNA) where: Base-Base interactions energy: -320.530 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.454 local terms energy: -123.280056 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -422.745168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.745168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.745168 (E_RNA) where: Base-Base interactions energy: -289.043 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.076 local terms energy: -134.102162 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -137.554282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.554282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.554282 (E_RNA) where: Base-Base interactions energy: -52.715 where: short stacking energy: -41.795 Base-Backbone interact. energy: -1.001 local terms energy: -83.838967 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -606.472165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.472165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472165 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.000 local terms energy: -169.074066 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.126 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -607.539189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.539189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.539189 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -176.323 Base-Backbone interact. energy: -0.001 local terms energy: -165.141309 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -583.721508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.721508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721508 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.046 local terms energy: -153.425761 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -585.601575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.601575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601575 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.041 local terms energy: -148.468899 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.067 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: 118 Temperature: 1.100000 Total energy: -583.649269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649269 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.137 local terms energy: -151.964458 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -16.509 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -487.508254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.508254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.508254 (E_RNA) where: Base-Base interactions energy: -355.590 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.033 local terms energy: -131.885044 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -35.314 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -473.268588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.268588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.268588 (E_RNA) where: Base-Base interactions energy: -343.009 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.436 local terms energy: -129.824182 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -36.450 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -450.111572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.111572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.111572 (E_RNA) where: Base-Base interactions energy: -338.799 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.847 local terms energy: -110.465575 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -34.897 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: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -423.829764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.829764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.829764 (E_RNA) where: Base-Base interactions energy: -300.079 where: short stacking energy: -120.890 Base-Backbone interact. energy: 0.542 local terms energy: -124.292888 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -151.409488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.409488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.409488 (E_RNA) where: Base-Base interactions energy: -67.822 where: short stacking energy: -56.347 Base-Backbone interact. energy: -1.384 local terms energy: -82.202878 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -610.031977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.031977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.031977 (E_RNA) where: Base-Base interactions energy: -443.918 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.004 local terms energy: -166.109853 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.461 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -598.559622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559622 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.006 local terms energy: -167.305155 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -591.065124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.065124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065124 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.775 local terms energy: -157.455265 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -589.331019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.331019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331019 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.010 local terms energy: -155.847099 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -562.201919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.201919 (E_RNA) where: Base-Base interactions energy: -416.811 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.552 local terms energy: -145.933893 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.396 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: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -465.343841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.343841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.343841 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.132 local terms energy: -133.876077 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -500.407214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.407214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.407214 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -146.034 Base-Backbone interact. energy: 0.408 local terms energy: -142.345538 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -40.528 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: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -421.472032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.472032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.472032 (E_RNA) where: Base-Base interactions energy: -298.351 where: short stacking energy: -121.341 Base-Backbone interact. energy: 2.686 local terms energy: -125.806777 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -31.388 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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -429.579904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.579904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.579904 (E_RNA) where: Base-Base interactions energy: -316.894 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.883 local terms energy: -111.803599 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -150.287096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.287096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.287096 (E_RNA) where: Base-Base interactions energy: -65.704 where: short stacking energy: -63.674 Base-Backbone interact. energy: -0.444 local terms energy: -84.139170 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -605.098315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.098315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098315 (E_RNA) where: Base-Base interactions energy: -447.745 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.005 local terms energy: -157.349109 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -587.730305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.730305 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.014 local terms energy: -160.339357 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -587.759565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759565 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.940 local terms energy: -157.217071 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -46.973 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: 120 Temperature: 1.050000 Total energy: -585.514377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.514377 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.418 local terms energy: -147.907563 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -563.271010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271010 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.645 local terms energy: -145.363617 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -39.973 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -467.704123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.704123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.704123 (E_RNA) where: Base-Base interactions energy: -334.846 where: short stacking energy: -138.217 Base-Backbone interact. energy: 0.622 local terms energy: -133.479396 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -31.499 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -494.967596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.967596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.967596 (E_RNA) where: Base-Base interactions energy: -364.973 where: short stacking energy: -145.119 Base-Backbone interact. energy: -1.332 local terms energy: -128.663084 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -34.601 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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -421.112676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.112676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.112676 (E_RNA) where: Base-Base interactions energy: -301.092 where: short stacking energy: -127.729 Base-Backbone interact. energy: -0.193 local terms energy: -119.827794 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -432.675471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.675471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.675471 (E_RNA) where: Base-Base interactions energy: -306.540 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.706 local terms energy: -125.429623 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -32.571 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -141.448021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.448021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.448021 (E_RNA) where: Base-Base interactions energy: -59.126 where: short stacking energy: -46.655 Base-Backbone interact. energy: 0.408 local terms energy: -82.730120 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -618.548058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.548058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.548058 (E_RNA) where: Base-Base interactions energy: -454.092 where: short stacking energy: -180.824 Base-Backbone interact. energy: -0.661 local terms energy: -163.794588 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -610.105121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.105121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.105121 (E_RNA) where: Base-Base interactions energy: -454.022 where: short stacking energy: -184.941 Base-Backbone interact. energy: -0.002 local terms energy: -156.080685 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.852 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -580.094442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094442 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.067 local terms energy: -149.407438 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -23.344 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: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -590.352899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.352899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.352899 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.050 local terms energy: -159.013236 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -577.074221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074221 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.216 local terms energy: -151.188026 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -506.452581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.452581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.452581 (E_RNA) where: Base-Base interactions energy: -368.504 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.718 local terms energy: -137.230785 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -472.626140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.626140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.626140 (E_RNA) where: Base-Base interactions energy: -348.979 where: short stacking energy: -140.529 Base-Backbone interact. energy: -0.667 local terms energy: -125.078957 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -464.175118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.175118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.175118 (E_RNA) where: Base-Base interactions energy: -331.042 where: short stacking energy: -128.040 Base-Backbone interact. energy: -0.619 local terms energy: -132.514555 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -34.107 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -419.648248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.648248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.648248 (E_RNA) where: Base-Base interactions energy: -297.017 where: short stacking energy: -129.276 Base-Backbone interact. energy: -0.397 local terms energy: -122.234403 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -29.061 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -135.385037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.385037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.385037 (E_RNA) where: Base-Base interactions energy: -61.126 where: short stacking energy: -47.874 Base-Backbone interact. energy: 0.132 local terms energy: -74.391279 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -601.697028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.697028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.697028 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.276 local terms energy: -167.172499 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -48.652 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -608.004107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.004107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.004107 (E_RNA) where: Base-Base interactions energy: -445.710 where: short stacking energy: -177.686 Base-Backbone interact. energy: -0.624 local terms energy: -161.669643 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -569.417419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.417419 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -165.968 Base-Backbone interact. energy: 1.443 local terms energy: -150.895642 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -47.028 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: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -586.057002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057002 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.001 local terms energy: -152.972469 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.651 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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -577.927676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927676 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -175.661 Base-Backbone interact. energy: -0.218 local terms energy: -150.707374 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.086 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -491.533347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.533347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.533347 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.649 local terms energy: -138.219429 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -31.685 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: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -484.662639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.662639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662639 (E_RNA) where: Base-Base interactions energy: -349.749 where: short stacking energy: -150.146 Base-Backbone interact. energy: 0.235 local terms energy: -135.148335 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -41.072 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: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -446.709314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.709314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.709314 (E_RNA) where: Base-Base interactions energy: -331.124 where: short stacking energy: -133.094 Base-Backbone interact. energy: -1.274 local terms energy: -114.311770 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -408.447897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.447897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.447897 (E_RNA) where: Base-Base interactions energy: -283.360 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.515 local terms energy: -126.469721 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -131.218364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.218364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.218364 (E_RNA) where: Base-Base interactions energy: -58.093 where: short stacking energy: -50.907 Base-Backbone interact. energy: -0.230 local terms energy: -72.895079 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: 4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -616.601094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.601094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.601094 (E_RNA) where: Base-Base interactions energy: -458.257 where: short stacking energy: -183.357 Base-Backbone interact. energy: -0.000 local terms energy: -158.343886 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -47.803 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: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -595.429706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.429706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.429706 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -174.798 Base-Backbone interact. energy: -0.047 local terms energy: -160.504080 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.322 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -583.812083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812083 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.507 local terms energy: -151.459507 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -586.085191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085191 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.387 local terms energy: -155.593845 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -573.518533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.518533 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.889 local terms energy: -156.547438 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.822 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: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -478.976597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.976597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.976597 (E_RNA) where: Base-Base interactions energy: -339.636 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.113 local terms energy: -139.227846 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -38.733 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -481.339380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.339380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.339380 (E_RNA) where: Base-Base interactions energy: -339.678 where: short stacking energy: -132.486 Base-Backbone interact. energy: -0.118 local terms energy: -141.543605 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -462.297055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.297055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.297055 (E_RNA) where: Base-Base interactions energy: -331.050 where: short stacking energy: -138.241 Base-Backbone interact. energy: -0.304 local terms energy: -130.942785 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -34.576 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: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -412.635822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.635822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.635822 (E_RNA) where: Base-Base interactions energy: -289.023 where: short stacking energy: -115.353 Base-Backbone interact. energy: -0.315 local terms energy: -123.919833 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -141.335163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.335163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.335163 (E_RNA) where: Base-Base interactions energy: -62.758 where: short stacking energy: -39.111 Base-Backbone interact. energy: 2.362 local terms energy: -80.939685 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: 6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -610.568465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.568465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.568465 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.576 local terms energy: -168.214097 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -606.252861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.252861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.252861 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -176.100 Base-Backbone interact. energy: -0.002 local terms energy: -165.375946 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -589.938355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.938355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.938355 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.002 local terms energy: -160.235606 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.703 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -572.800999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.800999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.800999 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.199 local terms energy: -148.348697 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -483.305733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.305733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.305733 (E_RNA) where: Base-Base interactions energy: -338.457 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.397 local terms energy: -144.451630 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -40.604 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: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -566.555410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555410 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.010 local terms energy: -150.997053 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -460.572077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.572077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.572077 (E_RNA) where: Base-Base interactions energy: -332.431 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.781 local terms energy: -127.359734 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -35.676 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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -477.120106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.120106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.120106 (E_RNA) where: Base-Base interactions energy: -346.169 where: short stacking energy: -138.050 Base-Backbone interact. energy: -0.674 local terms energy: -130.541085 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -421.700571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.700571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.700571 (E_RNA) where: Base-Base interactions energy: -294.553 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.231 local terms energy: -126.916886 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -26.789 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -141.778205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.778205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.778205 (E_RNA) where: Base-Base interactions energy: -54.372 where: short stacking energy: -42.245 Base-Backbone interact. energy: -0.006 local terms energy: -87.400072 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -3.080 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: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -609.951023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.951023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.951023 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.410 local terms energy: -172.067944 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -48.447 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -594.551381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.551381 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.122 local terms energy: -167.516971 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.107 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: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -581.646542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646542 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.003 local terms energy: -153.067519 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.652 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -590.414700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.414700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.414700 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.000 local terms energy: -154.535000 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -26.447 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -493.978581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.978581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.978581 (E_RNA) where: Base-Base interactions energy: -361.927 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.915 local terms energy: -131.136448 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -43.516 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -566.147880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147880 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.061 local terms energy: -144.305096 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -463.809975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.809975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.809975 (E_RNA) where: Base-Base interactions energy: -337.925 where: short stacking energy: -130.396 Base-Backbone interact. energy: -0.360 local terms energy: -125.524789 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -476.868493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.868493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.868493 (E_RNA) where: Base-Base interactions energy: -361.925 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.318 local terms energy: -114.930436 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -423.611437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.611437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.611437 (E_RNA) where: Base-Base interactions energy: -299.480 where: short stacking energy: -128.076 Base-Backbone interact. energy: -1.355 local terms energy: -122.776450 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -27.437 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: 125 Temperature: 1.350000 Total energy: -138.771024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.771024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.771024 (E_RNA) where: Base-Base interactions energy: -57.171 where: short stacking energy: -49.971 Base-Backbone interact. energy: 0.412 local terms energy: -82.012268 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -4.365 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -605.366061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366061 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -174.869 Base-Backbone interact. energy: 0.268 local terms energy: -164.377053 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -48.944 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.961022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.961022 (E_RNA) where: Base-Base interactions energy: -449.767 where: short stacking energy: -181.539 Base-Backbone interact. energy: -0.139 local terms energy: -150.054632 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -19.361 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -590.765776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.765776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765776 (E_RNA) where: Base-Base interactions energy: -430.863 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.817 local terms energy: -159.085941 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -593.850814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.850814 (E_RNA) where: Base-Base interactions energy: -429.122 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.002 local terms energy: -164.726500 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -570.523134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.523134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.523134 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.552 local terms energy: -147.468880 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -493.572269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.572269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.572269 (E_RNA) where: Base-Base interactions energy: -358.481 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.436 local terms energy: -134.655678 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.921 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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -488.605046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.605046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.605046 (E_RNA) where: Base-Base interactions energy: -359.108 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.101 local terms energy: -129.395566 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -456.015979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.015979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.015979 (E_RNA) where: Base-Base interactions energy: -325.255 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.297 local terms energy: -130.464150 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -33.414 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: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -385.351812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.351812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.351812 (E_RNA) where: Base-Base interactions energy: -264.066 where: short stacking energy: -117.709 Base-Backbone interact. energy: -0.063 local terms energy: -121.431415 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -144.971694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.971694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.971694 (E_RNA) where: Base-Base interactions energy: -47.320 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.274 local terms energy: -97.377639 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -4.642 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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.666028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.666028 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -176.984 Base-Backbone interact. energy: -0.041 local terms energy: -164.764715 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -583.611034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.611034 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.342 local terms energy: -157.701368 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -605.907712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.907712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.907712 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.752 local terms energy: -162.161054 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -47.044 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: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -587.373097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373097 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.240 local terms energy: -159.017899 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -19.191 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -584.866479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.866479 (E_RNA) where: Base-Base interactions energy: -434.028 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.000 local terms energy: -150.838287 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -485.533931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.533931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.533931 (E_RNA) where: Base-Base interactions energy: -353.953 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.175 local terms energy: -131.405657 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -464.050937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.050937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.050937 (E_RNA) where: Base-Base interactions energy: -334.490 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.488 local terms energy: -129.072932 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -460.170295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.170295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.170295 (E_RNA) where: Base-Base interactions energy: -334.173 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.503 local terms energy: -125.494176 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -412.052558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.052558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.052558 (E_RNA) where: Base-Base interactions energy: -293.914 where: short stacking energy: -120.574 Base-Backbone interact. energy: -0.237 local terms energy: -117.901272 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -140.694268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.694268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.694268 (E_RNA) where: Base-Base interactions energy: -51.893 where: short stacking energy: -43.982 Base-Backbone interact. energy: -0.471 local terms energy: -88.329753 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: 4.888 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -600.949168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.949168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.949168 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -174.216 Base-Backbone interact. energy: -0.206 local terms energy: -158.345634 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -47.942 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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -592.770889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.770889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770889 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.667 local terms energy: -157.516333 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.120 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -596.555070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.555070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555070 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.001 local terms energy: -162.125392 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -44.765 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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.980227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.980227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980227 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.002 local terms energy: -152.566452 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -26.862 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -567.932295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932295 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.927 local terms energy: -152.647206 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -496.972061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.972061 (E_RNA) where: Base-Base interactions energy: -354.464 where: short stacking energy: -138.540 Base-Backbone interact. energy: -0.159 local terms energy: -143.597446 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -469.652959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.652959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.652959 (E_RNA) where: Base-Base interactions energy: -329.543 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.372 local terms energy: -139.737874 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -38.661 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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -474.338034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.338034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.338034 (E_RNA) where: Base-Base interactions energy: -355.619 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.319 local terms energy: -118.400551 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -32.500 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -391.773717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.773717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.773717 (E_RNA) where: Base-Base interactions energy: -264.193 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.677 local terms energy: -126.903680 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -25.326 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -136.444141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.444141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.444141 (E_RNA) where: Base-Base interactions energy: -70.198 where: short stacking energy: -46.989 Base-Backbone interact. energy: -0.665 local terms energy: -65.581286 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: 7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -602.651922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651922 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -181.117 Base-Backbone interact. energy: -0.260 local terms energy: -161.625944 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -26.317 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: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -594.613918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.613918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.613918 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -174.234 Base-Backbone interact. energy: -0.001 local terms energy: -159.749587 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -26.018 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: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -591.553950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.553950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553950 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.644 local terms energy: -156.084131 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -25.178 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: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -581.151222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151222 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.011 local terms energy: -148.271831 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.471 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: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -577.854377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854377 (E_RNA) where: Base-Base interactions energy: -431.223 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.242 local terms energy: -146.389561 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -506.089387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.089387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089387 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.308 local terms energy: -135.591124 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -466.051150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.051150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.051150 (E_RNA) where: Base-Base interactions energy: -334.817 where: short stacking energy: -145.207 Base-Backbone interact. energy: -0.358 local terms energy: -133.562109 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -420.742608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.742608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.742608 (E_RNA) where: Base-Base interactions energy: -301.152 where: short stacking energy: -127.904 Base-Backbone interact. energy: -1.363 local terms energy: -118.227058 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -31.704 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: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -443.587917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.587917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.587917 (E_RNA) where: Base-Base interactions energy: -319.534 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.202 local terms energy: -124.223056 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -157.410261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.410261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.410261 (E_RNA) where: Base-Base interactions energy: -83.756 where: short stacking energy: -56.454 Base-Backbone interact. energy: 1.468 local terms energy: -75.769846 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -606.844728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.844728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.844728 (E_RNA) where: Base-Base interactions energy: -443.604 where: short stacking energy: -176.643 Base-Backbone interact. energy: -0.239 local terms energy: -163.001067 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -593.187643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.187643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.187643 (E_RNA) where: Base-Base interactions energy: -439.522 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.578 local terms energy: -153.981800 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.012165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012165 (E_RNA) where: Base-Base interactions energy: -436.549 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.006 local terms energy: -155.457290 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -24.979 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: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -577.411247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.411247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411247 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.001 local terms energy: -153.417343 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -44.583 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -578.523478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.523478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523478 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.002 local terms energy: -150.788369 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -542.041093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.041093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041093 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.003 local terms energy: -146.602284 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -478.809935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.809935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.809935 (E_RNA) where: Base-Base interactions energy: -348.736 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.400 local terms energy: -129.674207 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -37.165 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: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -423.143003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.143003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.143003 (E_RNA) where: Base-Base interactions energy: -297.297 where: short stacking energy: -133.966 Base-Backbone interact. energy: -0.479 local terms energy: -125.367300 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -33.751 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: 130 Temperature: 1.300000 Total energy: -391.773123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.773123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.773123 (E_RNA) where: Base-Base interactions energy: -272.662 where: short stacking energy: -106.381 Base-Backbone interact. energy: -0.798 local terms energy: -118.313307 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -125.400224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.400224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.400224 (E_RNA) where: Base-Base interactions energy: -44.520 where: short stacking energy: -40.374 Base-Backbone interact. energy: -0.894 local terms energy: -79.985776 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -7.479 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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -611.585285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.585285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.585285 (E_RNA) where: Base-Base interactions energy: -445.616 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.280 local terms energy: -165.689761 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.695 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: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -590.345890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.345890 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.010 local terms energy: -155.349886 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -603.714897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.714897 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.627 local terms energy: -167.368135 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -27.019 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: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -573.966179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.966179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966179 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.239 local terms energy: -143.227525 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.773 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -583.594925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594925 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.016 local terms energy: -153.862296 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.144 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -561.167294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.167294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.167294 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.330 local terms energy: -145.884443 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -43.944 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: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -470.582699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.582699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.582699 (E_RNA) where: Base-Base interactions energy: -350.876 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.496 local terms energy: -119.210845 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -402.410168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.410168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.410168 (E_RNA) where: Base-Base interactions energy: -278.300 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.078 local terms energy: -124.032334 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -419.629790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.629790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.629790 (E_RNA) where: Base-Base interactions energy: -294.458 where: short stacking energy: -111.703 Base-Backbone interact. energy: -0.486 local terms energy: -124.685378 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -28.035 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -167.172431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.172431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.172431 (E_RNA) where: Base-Base interactions energy: -85.690 where: short stacking energy: -56.243 Base-Backbone interact. energy: 1.215 local terms energy: -82.697498 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -13.762 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: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -616.725525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.725525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.725525 (E_RNA) where: Base-Base interactions energy: -446.819 where: short stacking energy: -178.106 Base-Backbone interact. energy: -0.437 local terms energy: -169.469005 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -26.911 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: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -606.582390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.582390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582390 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -177.771 Base-Backbone interact. energy: -0.411 local terms energy: -168.022531 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -580.936776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.936776 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.235 local terms energy: -154.622174 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -581.185243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185243 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.001 local terms energy: -154.447761 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.165 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: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -576.063628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.063628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063628 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -161.520 Base-Backbone interact. energy: 0.010 local terms energy: -151.895192 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.254 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: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -529.870378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.870378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.870378 (E_RNA) where: Base-Base interactions energy: -380.719 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.013 local terms energy: -149.712183 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -454.885125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.885125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.885125 (E_RNA) where: Base-Base interactions energy: -328.818 where: short stacking energy: -127.857 Base-Backbone interact. energy: 2.661 local terms energy: -130.178792 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -418.956068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.956068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.956068 (E_RNA) where: Base-Base interactions energy: -297.958 where: short stacking energy: -123.414 Base-Backbone interact. energy: -1.787 local terms energy: -119.210712 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -421.666138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.666138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.666138 (E_RNA) where: Base-Base interactions energy: -304.445 where: short stacking energy: -125.923 Base-Backbone interact. energy: -0.140 local terms energy: -118.295721 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -183.611427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.611427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.611427 (E_RNA) where: Base-Base interactions energy: -90.256 where: short stacking energy: -58.050 Base-Backbone interact. energy: -0.969 local terms energy: -92.385864 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -4.171 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: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -610.434213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.434213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.434213 (E_RNA) where: Base-Base interactions energy: -442.432 where: short stacking energy: -177.742 Base-Backbone interact. energy: -0.360 local terms energy: -167.642509 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -605.449676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.449676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449676 (E_RNA) where: Base-Base interactions energy: -443.334 where: short stacking energy: -176.892 Base-Backbone interact. energy: -0.213 local terms energy: -161.902794 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -585.516889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.516889 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.042 local terms energy: -150.431000 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.920 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: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -586.931193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.931193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.931193 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.126 local terms energy: -148.464836 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -581.251887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.251887 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.122 local terms energy: -156.740607 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -556.738363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.738363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738363 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -154.674 Base-Backbone interact. energy: 0.561 local terms energy: -145.713610 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -45.779 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -463.522088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.522088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.522088 (E_RNA) where: Base-Base interactions energy: -342.817 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.878 local terms energy: -119.908027 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -425.771752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.771752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.771752 (E_RNA) where: Base-Base interactions energy: -315.337 where: short stacking energy: -134.841 Base-Backbone interact. energy: -0.017 local terms energy: -110.585525 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -425.486320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.486320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.486320 (E_RNA) where: Base-Base interactions energy: -302.442 where: short stacking energy: -131.288 Base-Backbone interact. energy: 2.614 local terms energy: -126.497338 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -135.843855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.843855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.843855 (E_RNA) where: Base-Base interactions energy: -52.625 where: short stacking energy: -52.625 Base-Backbone interact. energy: 0.004 local terms energy: -84.749952 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -613.464676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.464676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.464676 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -178.461 Base-Backbone interact. energy: -0.398 local terms energy: -166.414299 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -605.876978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.876978 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -177.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.528309 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -596.060105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060105 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.122 local terms energy: -158.039573 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -575.357981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.357981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357981 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.029 local terms energy: -151.421062 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -19.374 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: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -586.752132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.752132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.752132 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.001 local terms energy: -160.994366 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -564.840167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.840167 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.294 local terms energy: -143.382985 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -475.780503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.780503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.780503 (E_RNA) where: Base-Base interactions energy: -342.925 where: short stacking energy: -136.389 Base-Backbone interact. energy: -0.023 local terms energy: -132.832005 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -417.510475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.510475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.510475 (E_RNA) where: Base-Base interactions energy: -301.842 where: short stacking energy: -124.122 Base-Backbone interact. energy: -0.775 local terms energy: -116.295096 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -404.851192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.851192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.851192 (E_RNA) where: Base-Base interactions energy: -284.222 where: short stacking energy: -118.538 Base-Backbone interact. energy: -0.414 local terms energy: -120.215208 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -194.151851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.151851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.151851 (E_RNA) where: Base-Base interactions energy: -107.788 where: short stacking energy: -67.709 Base-Backbone interact. energy: -1.091 local terms energy: -85.272201 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -5.319 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -607.983168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.983168 (E_RNA) where: Base-Base interactions energy: -444.922 where: short stacking energy: -180.024 Base-Backbone interact. energy: -0.009 local terms energy: -163.052515 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -611.877668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.877668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.877668 (E_RNA) where: Base-Base interactions energy: -443.702 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.554 local terms energy: -167.621457 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -27.715 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -591.804725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.804725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804725 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.042 local terms energy: -157.816503 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -44.397 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: 135 Temperature: 1.050000 Total energy: -570.627547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627547 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.003 local terms energy: -144.391950 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -581.126764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.126764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.126764 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.326 local terms energy: -156.446793 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.473 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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -577.271802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.271802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271802 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -164.280 Base-Backbone interact. energy: -1.193 local terms energy: -153.658371 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.121 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -475.022514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.022514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.022514 (E_RNA) where: Base-Base interactions energy: -340.800 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.606 local terms energy: -133.616831 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -432.611949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.611949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.611949 (E_RNA) where: Base-Base interactions energy: -305.379 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.689 local terms energy: -126.543934 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -397.137795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.137795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.137795 (E_RNA) where: Base-Base interactions energy: -282.759 where: short stacking energy: -118.041 Base-Backbone interact. energy: 1.418 local terms energy: -115.796878 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -26.304 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -185.776407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.776407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.776407 (E_RNA) where: Base-Base interactions energy: -101.654 where: short stacking energy: -60.615 Base-Backbone interact. energy: -0.676 local terms energy: -83.446372 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -3.178 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -610.366300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.366300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.366300 (E_RNA) where: Base-Base interactions energy: -451.440 where: short stacking energy: -180.851 Base-Backbone interact. energy: -0.412 local terms energy: -158.513867 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -604.797803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.797803 (E_RNA) where: Base-Base interactions energy: -441.689 where: short stacking energy: -175.543 Base-Backbone interact. energy: -0.051 local terms energy: -163.057708 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.894 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -604.204966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.204966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.204966 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -180.219 Base-Backbone interact. energy: -0.131 local terms energy: -158.566368 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -583.515367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515367 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -174.602 Base-Backbone interact. energy: -0.203 local terms energy: -150.724389 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -570.031318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.031318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031318 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.001 local terms energy: -147.692402 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -574.637179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.637179 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.636 local terms energy: -152.126951 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.737 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -464.312910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.312910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.312910 (E_RNA) where: Base-Base interactions energy: -329.274 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.450 local terms energy: -134.588167 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -34.969 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -427.412425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.412425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.412425 (E_RNA) where: Base-Base interactions energy: -305.087 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.604 local terms energy: -121.721690 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -26.302 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: 136 Temperature: 1.300000 Total energy: -403.630539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.630539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.630539 (E_RNA) where: Base-Base interactions energy: -290.345 where: short stacking energy: -121.814 Base-Backbone interact. energy: -0.235 local terms energy: -113.050043 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -25.410 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -177.374140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.374140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.374140 (E_RNA) where: Base-Base interactions energy: -89.495 where: short stacking energy: -44.258 Base-Backbone interact. energy: -1.588 local terms energy: -86.290568 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -610.728157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.728157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.728157 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -179.178 Base-Backbone interact. energy: -0.005 local terms energy: -165.400852 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.440 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -602.222405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.222405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222405 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -175.773 Base-Backbone interact. energy: -0.015 local terms energy: -158.722908 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -593.399113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399113 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -176.605 Base-Backbone interact. energy: -0.005 local terms energy: -160.077540 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -579.090755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.090755 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.639 local terms energy: -157.914960 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.774 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: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -573.401799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.401799 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -173.120 Base-Backbone interact. energy: 0.344 local terms energy: -145.020787 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -556.259598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.259598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.259598 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -159.942 Base-Backbone interact. energy: 0.658 local terms energy: -137.556723 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -42.298 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: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -455.254313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.254313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.254313 (E_RNA) where: Base-Base interactions energy: -339.512 where: short stacking energy: -137.776 Base-Backbone interact. energy: -1.126 local terms energy: -114.616604 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -25.966 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: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -449.756578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.756578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.756578 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -134.797 Base-Backbone interact. energy: 0.282 local terms energy: -128.036335 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.400 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: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -404.298658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.298658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.298658 (E_RNA) where: Base-Base interactions energy: -280.438 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.210 local terms energy: -123.651161 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -34.141 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: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -138.265994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.265994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.265994 (E_RNA) where: Base-Base interactions energy: -58.895 where: short stacking energy: -45.222 Base-Backbone interact. energy: 2.505 local terms energy: -81.875680 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -601.694311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694311 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -173.623 Base-Backbone interact. energy: 0.799 local terms energy: -165.178708 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -604.993732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993732 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -179.142 Base-Backbone interact. energy: -0.000 local terms energy: -162.580176 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -594.579687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.579687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579687 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.170 local terms energy: -161.929407 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.415 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: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -575.545807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.545807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545807 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.045 local terms energy: -155.568480 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -573.614892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.614892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.614892 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.286 local terms energy: -152.029424 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -569.914942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.914942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914942 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.004 local terms energy: -149.849818 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.646 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -454.182230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.182230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.182230 (E_RNA) where: Base-Base interactions energy: -316.579 where: short stacking energy: -138.076 Base-Backbone interact. energy: 0.892 local terms energy: -138.495432 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -32.679 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -426.826338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.826338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.826338 (E_RNA) where: Base-Base interactions energy: -304.845 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.858 local terms energy: -121.123792 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -32.659 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: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -416.554453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.554453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.554453 (E_RNA) where: Base-Base interactions energy: -294.823 where: short stacking energy: -122.340 Base-Backbone interact. energy: -0.176 local terms energy: -121.555488 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -25.495 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: 138 Temperature: 1.350000 Total energy: -146.136554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.136554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.136554 (E_RNA) where: Base-Base interactions energy: -53.568 where: short stacking energy: -50.550 Base-Backbone interact. energy: -0.231 local terms energy: -92.337044 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -3.325 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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -599.641174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.641174 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -176.153 Base-Backbone interact. energy: 1.672 local terms energy: -165.841427 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -608.395006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.395006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.395006 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.000 local terms energy: -174.727990 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -591.955072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955072 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.005 local terms energy: -165.537476 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -49.803 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -578.227707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227707 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.398 local terms energy: -153.396549 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -41.411 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: 139 Temperature: 1.100000 Total energy: -579.171228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.171228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.171228 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.222 local terms energy: -157.665105 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -571.063102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.063102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.063102 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.166 local terms energy: -154.369003 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -429.592276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.592276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.592276 (E_RNA) where: Base-Base interactions energy: -313.666 where: short stacking energy: -120.530 Base-Backbone interact. energy: -0.177 local terms energy: -115.749448 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -446.628673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.628673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.628673 (E_RNA) where: Base-Base interactions energy: -325.387 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.280 local terms energy: -121.052173 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -421.591744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.591744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.591744 (E_RNA) where: Base-Base interactions energy: -290.358 where: short stacking energy: -112.416 Base-Backbone interact. energy: -0.317 local terms energy: -130.917125 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -25.229 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -143.011548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.011548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.011548 (E_RNA) where: Base-Base interactions energy: -57.478 where: short stacking energy: -43.711 Base-Backbone interact. energy: 0.661 local terms energy: -86.194400 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -3.710 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -611.991987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.991987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.991987 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -180.238 Base-Backbone interact. energy: -0.211 local terms energy: -164.249196 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.472 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: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -592.544370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544370 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.015 local terms energy: -157.275622 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.433 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: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -592.037182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037182 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -179.006 Base-Backbone interact. energy: -0.255 local terms energy: -158.038004 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.803 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -593.839815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.839815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.839815 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -175.966 Base-Backbone interact. energy: -0.301 local terms energy: -154.656093 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -574.187811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.187811 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.002 local terms energy: -144.739666 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -568.049029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049029 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.014 local terms energy: -142.585644 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -451.271360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.271360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.271360 (E_RNA) where: Base-Base interactions energy: -328.547 where: short stacking energy: -127.291 Base-Backbone interact. energy: 1.395 local terms energy: -124.119481 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -26.918 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -428.413120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.413120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.413120 (E_RNA) where: Base-Base interactions energy: -304.017 where: short stacking energy: -116.881 Base-Backbone interact. energy: -1.107 local terms energy: -123.289155 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -411.728183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.728183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.728183 (E_RNA) where: Base-Base interactions energy: -286.731 where: short stacking energy: -121.320 Base-Backbone interact. energy: -1.072 local terms energy: -123.925299 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -25.751 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -157.333598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.333598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.333598 (E_RNA) where: Base-Base interactions energy: -59.237 where: short stacking energy: -53.809 Base-Backbone interact. energy: -0.467 local terms energy: -97.629297 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -4.639 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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -617.058193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.058193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.058193 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -179.051 Base-Backbone interact. energy: -0.000 local terms energy: -172.333370 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.463 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -608.714746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.714746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.714746 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.001 local terms energy: -169.588978 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -595.027125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027125 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.043 local terms energy: -161.383330 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -588.372690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.372690 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.041 local terms energy: -157.331679 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -49.748 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -571.138077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.138077 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.738 local terms energy: -152.140628 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -547.919870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.919870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.919870 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.095 local terms energy: -137.726909 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -11.559 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -466.956475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.956475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.956475 (E_RNA) where: Base-Base interactions energy: -335.512 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.017 local terms energy: -131.427212 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -437.576095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.576095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.576095 (E_RNA) where: Base-Base interactions energy: -313.365 where: short stacking energy: -132.166 Base-Backbone interact. energy: 0.052 local terms energy: -124.262990 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -31.779 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -420.892550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.892550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.892550 (E_RNA) where: Base-Base interactions energy: -298.082 where: short stacking energy: -120.654 Base-Backbone interact. energy: -0.050 local terms energy: -122.760571 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -35.110 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: 141 Temperature: 1.350000 Total energy: -129.946430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.946430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.946430 (E_RNA) where: Base-Base interactions energy: -51.712 where: short stacking energy: -34.346 Base-Backbone interact. energy: 0.418 local terms energy: -78.652372 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: 7.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -610.522981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.522981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.522981 (E_RNA) where: Base-Base interactions energy: -445.287 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.619 local terms energy: -164.617159 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -610.632030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.632030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.632030 (E_RNA) where: Base-Base interactions energy: -449.640 where: short stacking energy: -180.502 Base-Backbone interact. energy: -0.041 local terms energy: -160.950990 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -588.882269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882269 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -175.716 Base-Backbone interact. energy: -0.499 local terms energy: -151.519461 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -586.998729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998729 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.000 local terms energy: -159.368813 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.968 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: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -560.364622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.364622 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.000 local terms energy: -143.589346 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -20.698 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -559.157069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157069 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.027 local terms energy: -143.947955 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -450.550883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.550883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.550883 (E_RNA) where: Base-Base interactions energy: -317.433 where: short stacking energy: -135.100 Base-Backbone interact. energy: -1.563 local terms energy: -131.555251 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -461.185434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.185434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.185434 (E_RNA) where: Base-Base interactions energy: -330.754 where: short stacking energy: -130.013 Base-Backbone interact. energy: -0.481 local terms energy: -130.471281 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -429.334381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.334381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.334381 (E_RNA) where: Base-Base interactions energy: -311.443 where: short stacking energy: -130.168 Base-Backbone interact. energy: -0.672 local terms energy: -117.992902 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -161.354952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.354952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.354952 (E_RNA) where: Base-Base interactions energy: -70.608 where: short stacking energy: -48.956 Base-Backbone interact. energy: -0.185 local terms energy: -90.562342 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -5.160 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -607.446413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.446413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446413 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.000 local terms energy: -173.144294 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -589.498601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498601 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.019 local terms energy: -161.596848 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -45.028 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: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -597.926592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.926592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.926592 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.005 local terms energy: -165.306483 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -51.107 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -585.243825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243825 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.199 local terms energy: -154.575325 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -567.348276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.348276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.348276 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.797 local terms energy: -155.854781 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -43.824 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: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -570.361990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361990 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.152 local terms energy: -152.697094 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -442.017149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.017149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.017149 (E_RNA) where: Base-Base interactions energy: -304.148 where: short stacking energy: -131.462 Base-Backbone interact. energy: 0.364 local terms energy: -138.233193 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -466.839431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.839431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.839431 (E_RNA) where: Base-Base interactions energy: -336.129 where: short stacking energy: -134.205 Base-Backbone interact. energy: -0.563 local terms energy: -130.146817 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -408.015839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.015839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.015839 (E_RNA) where: Base-Base interactions energy: -290.556 where: short stacking energy: -124.969 Base-Backbone interact. energy: -0.189 local terms energy: -117.723326 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -141.655746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.655746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.655746 (E_RNA) where: Base-Base interactions energy: -67.405 where: short stacking energy: -49.661 Base-Backbone interact. energy: -0.440 local terms energy: -73.811457 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -7.809 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -616.193922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.193922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.193922 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -176.537 Base-Backbone interact. energy: -0.278 local terms energy: -170.874937 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -601.318351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.318351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.318351 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -175.793 Base-Backbone interact. energy: -0.001 local terms energy: -161.376096 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -583.776212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776212 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.284 local terms energy: -155.303237 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -579.901635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.901635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901635 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -149.308020 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -577.276930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276930 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.692 local terms energy: -160.672897 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -26.250 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -559.901547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.901547 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.650 local terms energy: -138.450883 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -486.072308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.072308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072308 (E_RNA) where: Base-Base interactions energy: -353.202 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.283 local terms energy: -132.908311 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -443.404722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.404722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.404722 (E_RNA) where: Base-Base interactions energy: -310.785 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.148 local terms energy: -132.471203 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -30.250 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -413.880215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.880215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.880215 (E_RNA) where: Base-Base interactions energy: -294.486 where: short stacking energy: -123.705 Base-Backbone interact. energy: -0.740 local terms energy: -118.653384 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -129.442314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.442314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.442314 (E_RNA) where: Base-Base interactions energy: -38.424 where: short stacking energy: -32.974 Base-Backbone interact. energy: -0.082 local terms energy: -91.540460 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -614.576009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.576009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.576009 (E_RNA) where: Base-Base interactions energy: -449.382 where: short stacking energy: -181.925 Base-Backbone interact. energy: -0.044 local terms energy: -165.272905 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.259 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: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -597.804482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.804482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.804482 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.131 local terms energy: -158.643956 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -599.923317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.923317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923317 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.333 local terms energy: -162.544771 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -593.498886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.498886 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.002 local terms energy: -162.263480 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -46.724 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -582.788154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.788154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788154 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.468 local terms energy: -150.719210 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -492.362156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.362156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.362156 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -145.840 Base-Backbone interact. energy: 1.096 local terms energy: -121.006089 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -32.707 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: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -551.082401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082401 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.058 local terms energy: -138.014593 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -432.616747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.616747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.616747 (E_RNA) where: Base-Base interactions energy: -303.334 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.369 local terms energy: -128.914596 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -389.772452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.772452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.772452 (E_RNA) where: Base-Base interactions energy: -278.903 where: short stacking energy: -112.782 Base-Backbone interact. energy: 0.291 local terms energy: -111.160641 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -139.179361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.179361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.179361 (E_RNA) where: Base-Base interactions energy: -49.130 where: short stacking energy: -29.012 Base-Backbone interact. energy: 0.063 local terms energy: -90.111697 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: 5.807 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: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -609.200417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.200417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.200417 (E_RNA) where: Base-Base interactions energy: -449.112 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.468 local terms energy: -159.620618 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -599.399219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.399219 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -175.676 Base-Backbone interact. energy: -0.175 local terms energy: -166.179449 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -593.116607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116607 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.001 local terms energy: -159.090919 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -46.035 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -577.337749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.337749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337749 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.041 local terms energy: -151.966425 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -581.201644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.201644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201644 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.023 local terms energy: -157.209584 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -27.589 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -505.642049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.642049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.642049 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.874 local terms energy: -139.148139 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -541.847050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.847050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.847050 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.012 local terms energy: -145.006706 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -444.454245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.454245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.454245 (E_RNA) where: Base-Base interactions energy: -321.041 where: short stacking energy: -130.884 Base-Backbone interact. energy: 0.952 local terms energy: -124.365659 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -406.539955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.539955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.539955 (E_RNA) where: Base-Base interactions energy: -292.066 where: short stacking energy: -118.232 Base-Backbone interact. energy: -0.779 local terms energy: -113.695029 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -26.261 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -141.541645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.541645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.541645 (E_RNA) where: Base-Base interactions energy: -61.303 where: short stacking energy: -51.072 Base-Backbone interact. energy: -0.640 local terms energy: -79.598875 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: 0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -603.912588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.912588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.912588 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.042 local terms energy: -160.885559 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -22.215 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -599.786029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.786029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.786029 (E_RNA) where: Base-Base interactions energy: -442.082 where: short stacking energy: -178.093 Base-Backbone interact. energy: 1.798 local terms energy: -159.502245 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -44.678 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -589.040676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.040676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040676 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.000 local terms energy: -162.101785 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -587.392087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392087 (E_RNA) where: Base-Base interactions energy: -437.879 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.321 local terms energy: -149.437482 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.776 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: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -572.771947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771947 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.612 local terms energy: -150.333596 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -44.308 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -561.693479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.693479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.693479 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.027 local terms energy: -149.397217 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -17.256 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -492.628489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.628489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.628489 (E_RNA) where: Base-Base interactions energy: -360.682 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.280 local terms energy: -131.666909 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -37.873 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -457.301590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.301590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.301590 (E_RNA) where: Base-Base interactions energy: -330.676 where: short stacking energy: -136.297 Base-Backbone interact. energy: -0.651 local terms energy: -125.974531 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -418.963275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.963275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.963275 (E_RNA) where: Base-Base interactions energy: -297.997 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.424 local terms energy: -120.542189 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -134.757343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.757343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.757343 (E_RNA) where: Base-Base interactions energy: -50.319 where: short stacking energy: -52.519 Base-Backbone interact. energy: 0.744 local terms energy: -85.255448 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -600.697455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.697455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.697455 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.331 local terms energy: -165.986019 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -22.649 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: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -601.710254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710254 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.279 local terms energy: -163.326974 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -48.498 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -595.935398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.935398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.935398 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -180.435 Base-Backbone interact. energy: -0.004 local terms energy: -158.876460 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -590.030355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030355 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.001 local terms energy: -156.759217 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.235 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: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -575.410283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.410283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410283 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.016 local terms energy: -145.538707 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -565.883747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.883747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.883747 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.014 local terms energy: -146.189263 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -502.506190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.506190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.506190 (E_RNA) where: Base-Base interactions energy: -359.019 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.275 local terms energy: -143.212578 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -42.239 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: 148 Temperature: 1.250000 Total energy: -429.663296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.663296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.663296 (E_RNA) where: Base-Base interactions energy: -313.164 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.124 local terms energy: -116.375671 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -29.726 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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -398.256215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.256215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.256215 (E_RNA) where: Base-Base interactions energy: -283.884 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.042 local terms energy: -114.329414 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -27.711 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: 148 Temperature: 1.350000 Total energy: -146.113418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.113418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.113418 (E_RNA) where: Base-Base interactions energy: -70.477 where: short stacking energy: -66.471 Base-Backbone interact. energy: 2.254 local terms energy: -77.890418 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -6.499 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: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -601.795468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795468 (E_RNA) where: Base-Base interactions energy: -446.895 where: short stacking energy: -182.587 Base-Backbone interact. energy: -0.114 local terms energy: -154.786932 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.732 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -592.803511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.803511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803511 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -174.618 Base-Backbone interact. energy: -0.224 local terms energy: -158.397893 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -24.320 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: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -602.784513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.784513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784513 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.001 local terms energy: -162.214906 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.427 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -596.008379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.008379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008379 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -176.991 Base-Backbone interact. energy: -0.174 local terms energy: -161.391268 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -568.637992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637992 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.286 local terms energy: -155.240884 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -42.818 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: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -557.548212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.548212 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.579 local terms energy: -137.081955 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -14.695 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -497.546718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.546718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.546718 (E_RNA) where: Base-Base interactions energy: -366.236 where: short stacking energy: -149.087 Base-Backbone interact. energy: 1.567 local terms energy: -132.877547 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -418.748506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.748506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.748506 (E_RNA) where: Base-Base interactions energy: -298.257 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.508 local terms energy: -119.983685 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -26.868 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: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -439.814707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.814707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.814707 (E_RNA) where: Base-Base interactions energy: -322.785 where: short stacking energy: -127.580 Base-Backbone interact. energy: -1.940 local terms energy: -117.014499 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -169.443331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.443331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.443331 (E_RNA) where: Base-Base interactions energy: -94.217 where: short stacking energy: -57.263 Base-Backbone interact. energy: -0.149 local terms energy: -75.076725 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -601.491746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.491746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.491746 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.001 local terms energy: -172.414214 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.120 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -595.704692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704692 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -168.873 Base-Backbone interact. energy: 0.024 local terms energy: -165.079316 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.378 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: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -583.134132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.134132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134132 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.199 local terms energy: -150.117466 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -584.950314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950314 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.001 local terms energy: -154.368669 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.469 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -582.013093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.013093 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.044 local terms energy: -151.262979 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -48.385 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -558.079493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.079493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079493 (E_RNA) where: Base-Base interactions energy: -406.470 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.015 local terms energy: -151.594772 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -566.882536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.882536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882536 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.108 local terms energy: -154.971917 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -43.566 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -430.145260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.145260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.145260 (E_RNA) where: Base-Base interactions energy: -316.155 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.408 local terms energy: -113.581601 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -29.307 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -426.593219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.593219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.593219 (E_RNA) where: Base-Base interactions energy: -294.264 where: short stacking energy: -120.997 Base-Backbone interact. energy: -1.127 local terms energy: -131.202469 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -33.642 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -155.393670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.393670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.393670 (E_RNA) where: Base-Base interactions energy: -76.384 where: short stacking energy: -65.079 Base-Backbone interact. energy: 0.737 local terms energy: -79.746719 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -602.671316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671316 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.006 local terms energy: -168.614079 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -596.537290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.537290 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.824 local terms energy: -163.402223 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -580.369825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369825 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.255 local terms energy: -150.991818 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -44.599 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -585.249221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.249221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.249221 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.156 local terms energy: -154.316130 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -573.727582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727582 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.241 local terms energy: -147.763513 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -19.629 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -564.256300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256300 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.001 local terms energy: -155.615302 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -564.344675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.344675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344675 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.010 local terms energy: -145.706372 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -24.554 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -444.946040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.946040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.946040 (E_RNA) where: Base-Base interactions energy: -322.574 where: short stacking energy: -130.305 Base-Backbone interact. energy: 1.363 local terms energy: -123.735286 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -427.358270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.358270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.358270 (E_RNA) where: Base-Base interactions energy: -307.495 where: short stacking energy: -127.132 Base-Backbone interact. energy: -0.056 local terms energy: -119.807979 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -35.592 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -134.759001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.759001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.759001 (E_RNA) where: Base-Base interactions energy: -53.975 where: short stacking energy: -49.164 Base-Backbone interact. energy: -0.803 local terms energy: -80.580102 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -597.487458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.487458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.487458 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -179.817 Base-Backbone interact. energy: -0.057 local terms energy: -157.250015 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.215 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -585.831695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831695 (E_RNA) where: Base-Base interactions energy: -424.762 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.007 local terms energy: -161.062806 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -585.913097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.913097 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.046 local terms energy: -153.354676 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -578.105263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.105263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.105263 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.962 local terms energy: -141.927316 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -573.087394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.087394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.087394 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.333 local terms energy: -147.169583 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -22.781 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -558.408565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.408565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408565 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.290 local terms energy: -143.658338 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -566.313858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.313858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313858 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.016 local terms energy: -147.787250 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.173 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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -438.900145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.900145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.900145 (E_RNA) where: Base-Base interactions energy: -313.375 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.584 local terms energy: -124.940607 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.695 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -422.036611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.036611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.036611 (E_RNA) where: Base-Base interactions energy: -298.930 where: short stacking energy: -122.254 Base-Backbone interact. energy: -0.115 local terms energy: -125.455024 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -147.926960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.926960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.926960 (E_RNA) where: Base-Base interactions energy: -61.581 where: short stacking energy: -34.009 Base-Backbone interact. energy: -0.646 local terms energy: -85.700808 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: 5.071 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -599.920244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.920244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920244 (E_RNA) where: Base-Base interactions energy: -436.564 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.807 local terms energy: -162.590553 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -601.338609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.338609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.338609 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.569 local terms energy: -162.661399 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -24.308 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -589.134085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.134085 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -166.532 Base-Backbone interact. energy: 0.667 local terms energy: -160.286114 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -582.817760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.817760 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.077 local terms energy: -151.598892 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -568.068787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.068787 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.029 local terms energy: -143.846919 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -566.978811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.978811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.978811 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -165.115 Base-Backbone interact. energy: -1.292 local terms energy: -144.829226 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.832 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -561.382047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.382047 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.012 local terms energy: -151.242966 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -45.694 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -495.781029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.781029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.781029 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.942 local terms energy: -133.898443 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -38.629 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -419.575662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.575662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.575662 (E_RNA) where: Base-Base interactions energy: -305.374 where: short stacking energy: -129.365 Base-Backbone interact. energy: -0.220 local terms energy: -113.981524 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -142.893666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.893666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.893666 (E_RNA) where: Base-Base interactions energy: -58.669 where: short stacking energy: -35.789 Base-Backbone interact. energy: 0.339 local terms energy: -84.563409 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: 0.621 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: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -604.446668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.446668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.446668 (E_RNA) where: Base-Base interactions energy: -439.637 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.006 local terms energy: -164.803631 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.718 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -604.912286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.912286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.912286 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.561 local terms energy: -171.372952 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -49.183 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: 154 Temperature: 1.000000 Total energy: -593.815430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.815430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815430 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.002 local terms energy: -157.368068 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -48.180 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -600.018013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.018013 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -174.490 Base-Backbone interact. energy: -0.574 local terms energy: -162.905919 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -27.372 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -590.815739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.815739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815739 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -171.539 Base-Backbone interact. energy: -1.152 local terms energy: -147.770374 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -549.008108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008108 (E_RNA) where: Base-Base interactions energy: -403.601 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.290 local terms energy: -146.896234 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -556.109726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.109726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.109726 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.525 local terms energy: -154.810909 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.781 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: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -539.791282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.791282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791282 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.029 local terms energy: -142.920285 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -19.610 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -421.249559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.249559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.249559 (E_RNA) where: Base-Base interactions energy: -298.610 where: short stacking energy: -117.001 Base-Backbone interact. energy: 0.350 local terms energy: -123.271755 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -170.813612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.813612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.813612 (E_RNA) where: Base-Base interactions energy: -80.223 where: short stacking energy: -61.175 Base-Backbone interact. energy: 0.097 local terms energy: -90.687633 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -6.010 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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -607.391015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.391015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.391015 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -181.697 Base-Backbone interact. energy: -0.619 local terms energy: -156.052052 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.013 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -599.334254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334254 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -174.988 Base-Backbone interact. energy: -0.004 local terms energy: -159.452795 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -27.032 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: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -600.882722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882722 (E_RNA) where: Base-Base interactions energy: -438.813 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.002 local terms energy: -162.067867 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.631 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: 155 Temperature: 1.050000 Total energy: -585.603093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.603093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603093 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.002 local terms energy: -152.598950 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -46.456 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: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -576.888045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.888045 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.019 local terms energy: -145.415116 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -554.763255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.763255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.763255 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -150.858 Base-Backbone interact. energy: -0.377 local terms energy: -159.842696 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -26.176 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -557.227800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227800 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.327 local terms energy: -147.455830 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -530.854309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.854309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.854309 (E_RNA) where: Base-Base interactions energy: -400.852 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.019 local terms energy: -129.983301 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -418.306219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.306219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.306219 (E_RNA) where: Base-Base interactions energy: -294.646 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.347 local terms energy: -123.436588 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -143.486736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.486736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.486736 (E_RNA) where: Base-Base interactions energy: -60.964 where: short stacking energy: -49.860 Base-Backbone interact. energy: 0.176 local terms energy: -82.698200 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -611.936673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.936673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.936673 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -178.670 Base-Backbone interact. energy: -0.158 local terms energy: -168.939677 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -27.182 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -603.487496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.487496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.487496 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -175.502 Base-Backbone interact. energy: -0.008 local terms energy: -159.093924 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -590.346425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346425 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.001 local terms energy: -161.871862 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.269 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: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -593.377541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377541 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.710 local terms energy: -158.581025 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -46.902 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -580.084447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.084447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.084447 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.001 local terms energy: -163.718943 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -569.839604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839604 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.001 local terms energy: -147.674145 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -546.140394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.140394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.140394 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.222 local terms energy: -145.221249 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.088 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -555.515764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.515764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.515764 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.002 local terms energy: -147.134990 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -398.637184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.637184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.637184 (E_RNA) where: Base-Base interactions energy: -276.579 where: short stacking energy: -111.402 Base-Backbone interact. energy: -0.391 local terms energy: -121.666536 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -184.006702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.006702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.006702 (E_RNA) where: Base-Base interactions energy: -103.856 where: short stacking energy: -49.360 Base-Backbone interact. energy: -0.465 local terms energy: -79.686458 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -610.199529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.199529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.199529 (E_RNA) where: Base-Base interactions energy: -454.307 where: short stacking energy: -178.792 Base-Backbone interact. energy: -0.672 local terms energy: -155.220961 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -607.441319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.441319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.441319 (E_RNA) where: Base-Base interactions energy: -445.951 where: short stacking energy: -175.151 Base-Backbone interact. energy: -0.518 local terms energy: -162.985477 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -595.357593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357593 (E_RNA) where: Base-Base interactions energy: -421.921 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.001 local terms energy: -175.575282 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -587.600734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600734 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.917 local terms energy: -159.131281 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.560 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -595.724540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.724540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.724540 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -180.948 Base-Backbone interact. energy: -0.219 local terms energy: -156.182148 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.322 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -551.119121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.119121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119121 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.142 local terms energy: -136.536967 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -549.533973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.533973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.533973 (E_RNA) where: Base-Base interactions energy: -404.322 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.001 local terms energy: -145.211137 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -539.826512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.826512 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -159.405 Base-Backbone interact. energy: 2.697 local terms energy: -128.987514 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -398.541220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.541220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.541220 (E_RNA) where: Base-Base interactions energy: -272.915 where: short stacking energy: -111.176 Base-Backbone interact. energy: -0.429 local terms energy: -125.224667 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -207.755077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.755077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.755077 (E_RNA) where: Base-Base interactions energy: -114.286 where: short stacking energy: -65.711 Base-Backbone interact. energy: -1.003 local terms energy: -92.465554 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -601.916921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916921 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.001 local terms energy: -160.931658 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -602.348787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348787 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.020 local terms energy: -169.006981 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -594.626318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.626318 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.004 local terms energy: -164.154337 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -581.162550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162550 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.062 local terms energy: -155.608386 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -588.069005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069005 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -176.834 Base-Backbone interact. energy: -0.587 local terms energy: -147.095936 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -25.092 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -543.841658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.841658 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.238 local terms energy: -135.758983 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -41.710 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -562.656830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.656830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.656830 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.003 local terms energy: -139.302086 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -24.099 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: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -550.425376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.425376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.425376 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.908 local terms energy: -140.747816 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -19.850 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -391.592224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.592224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.592224 (E_RNA) where: Base-Base interactions energy: -276.620 where: short stacking energy: -123.768 Base-Backbone interact. energy: -0.293 local terms energy: -114.678846 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -26.659 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: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -168.754089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.754089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.754089 (E_RNA) where: Base-Base interactions energy: -91.358 where: short stacking energy: -67.628 Base-Backbone interact. energy: 0.565 local terms energy: -79.278710 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.403239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.403239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403239 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.041 local terms energy: -164.695538 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.300 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -601.357802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.357802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357802 (E_RNA) where: Base-Base interactions energy: -453.179 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.059 local terms energy: -148.120061 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.479 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -593.387230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387230 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.239 local terms energy: -167.546359 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -600.301003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.301003 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -175.598 Base-Backbone interact. energy: -0.628 local terms energy: -161.985743 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -51.962 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -562.103516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.103516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.103516 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.005 local terms energy: -151.199530 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -44.427 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -564.690713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.690713 (E_RNA) where: Base-Base interactions energy: -426.013 where: short stacking energy: -166.367 Base-Backbone interact. energy: 1.351 local terms energy: -140.029127 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -43.327 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -545.277682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.277682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.277682 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.197 local terms energy: -148.921934 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -548.185687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.185687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.185687 (E_RNA) where: Base-Base interactions energy: -406.805 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.414 local terms energy: -140.965986 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -21.177 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -398.920735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.920735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.920735 (E_RNA) where: Base-Base interactions energy: -277.390 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.671 local terms energy: -120.859994 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -137.872257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.872257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.872257 (E_RNA) where: Base-Base interactions energy: -59.183 where: short stacking energy: -42.855 Base-Backbone interact. energy: -0.766 local terms energy: -78.039628 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: 5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -614.910718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.910718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.910718 (E_RNA) where: Base-Base interactions energy: -447.635 where: short stacking energy: -178.202 Base-Backbone interact. energy: -0.001 local terms energy: -167.275108 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -26.751 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: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -602.614307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.614307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.614307 (E_RNA) where: Base-Base interactions energy: -441.034 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.001 local terms energy: -161.946712 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.909 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: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -593.346912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346912 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.000 local terms energy: -167.243696 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.870 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: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -577.209849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.209849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209849 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.002 local terms energy: -150.639556 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -48.044 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -567.903800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.903800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903800 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.047 local terms energy: -151.825265 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -583.539321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.539321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.539321 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.037 local terms energy: -156.958535 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -561.610718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.610718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610718 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.026 local terms energy: -144.235627 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -535.534962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.534962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.534962 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -149.028 Base-Backbone interact. energy: -1.761 local terms energy: -142.724703 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.034 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: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -399.479058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.479058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.479058 (E_RNA) where: Base-Base interactions energy: -289.242 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.321 local terms energy: -109.915962 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -30.019 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -146.912657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.912657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.912657 (E_RNA) where: Base-Base interactions energy: -58.176 where: short stacking energy: -41.334 Base-Backbone interact. energy: 0.745 local terms energy: -89.793817 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -614.668200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.668200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.668200 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -175.753 Base-Backbone interact. energy: -0.041 local terms energy: -170.116472 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.645 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -602.446833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.446833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.446833 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -175.123 Base-Backbone interact. energy: -0.378 local terms energy: -161.493973 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.922 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -590.710816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.710816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710816 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.005 local terms energy: -155.348266 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -18.014 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -577.971204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.971204 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.836 local terms energy: -152.162234 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -586.628391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628391 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.647 local terms energy: -155.118923 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.550 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: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -558.164244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.164244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.164244 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -163.149 Base-Backbone interact. energy: 0.091 local terms energy: -145.937197 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -559.527078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.527078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527078 (E_RNA) where: Base-Base interactions energy: -412.328 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.256 local terms energy: -146.943084 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.920 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -540.014002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014002 (E_RNA) where: Base-Base interactions energy: -390.361 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.086 local terms energy: -149.566341 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -43.838 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: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -409.380038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.380038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.380038 (E_RNA) where: Base-Base interactions energy: -286.405 where: short stacking energy: -114.301 Base-Backbone interact. energy: -0.283 local terms energy: -122.691413 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -137.118464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.118464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.118464 (E_RNA) where: Base-Base interactions energy: -57.432 where: short stacking energy: -51.444 Base-Backbone interact. energy: -0.745 local terms energy: -78.941550 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -613.391175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.391175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.391175 (E_RNA) where: Base-Base interactions energy: -447.978 where: short stacking energy: -176.375 Base-Backbone interact. energy: -0.000 local terms energy: -165.412611 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -602.448423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.448423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448423 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.087 local terms energy: -165.057708 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -591.087077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.087077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.087077 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.003 local terms energy: -151.423635 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -588.211202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.211202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.211202 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -176.843 Base-Backbone interact. energy: -0.084 local terms energy: -147.871850 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -583.774574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774574 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.483 local terms energy: -150.879644 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -23.130 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: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -561.902782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.902782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.902782 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.001 local terms energy: -147.264249 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -548.085164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.085164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.085164 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.001 local terms energy: -141.317703 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -17.384 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -535.711072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.711072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.711072 (E_RNA) where: Base-Base interactions energy: -392.869 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.165 local terms energy: -142.676359 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -41.999 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -417.706736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.706736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.706736 (E_RNA) where: Base-Base interactions energy: -295.283 where: short stacking energy: -112.770 Base-Backbone interact. energy: -0.260 local terms energy: -122.163506 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -26.831 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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -154.421342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.421342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.421342 (E_RNA) where: Base-Base interactions energy: -62.610 where: short stacking energy: -55.198 Base-Backbone interact. energy: -0.443 local terms energy: -91.368394 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -8.512 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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -611.533027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.533027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.533027 (E_RNA) where: Base-Base interactions energy: -442.191 where: short stacking energy: -174.569 Base-Backbone interact. energy: -0.006 local terms energy: -169.336092 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.463 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -604.163832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.163832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163832 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.002 local terms energy: -159.063209 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -609.570660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.570660 (E_RNA) where: Base-Base interactions energy: -445.252 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.138 local terms energy: -164.181061 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.217 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -579.775760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.775760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.775760 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.393 local terms energy: -156.896603 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.971 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: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.301226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301226 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.016 local terms energy: -157.813813 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -554.541587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.541587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.541587 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.002 local terms energy: -148.522115 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -553.037059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.037059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.037059 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.651 local terms energy: -145.988028 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.246 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: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -542.337182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.337182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.337182 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.634 local terms energy: -147.170453 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.319 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -422.736236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.736236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.736236 (E_RNA) where: Base-Base interactions energy: -298.763 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.212 local terms energy: -125.490398 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -148.004142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.004142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.004142 (E_RNA) where: Base-Base interactions energy: -64.038 where: short stacking energy: -57.498 Base-Backbone interact. energy: 0.101 local terms energy: -85.554102 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -600.970698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.970698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970698 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.193 local terms energy: -161.536053 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -594.524293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.524293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.524293 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.280 local terms energy: -162.808782 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.920 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: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -600.338389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.338389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.338389 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.156 local terms energy: -162.732867 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -584.427035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.427035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.427035 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.304 local terms energy: -155.153937 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -25.631 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: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -566.072241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.072241 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -165.171 Base-Backbone interact. energy: 0.833 local terms energy: -144.274078 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -558.984724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.984724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984724 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.415 local terms energy: -143.511072 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -561.274076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274076 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.023 local terms energy: -143.213531 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -45.453 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -554.725104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.725104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.725104 (E_RNA) where: Base-Base interactions energy: -419.053 where: short stacking energy: -165.469 Base-Backbone interact. energy: 0.060 local terms energy: -136.919036 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -46.632 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -431.993214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.993214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.993214 (E_RNA) where: Base-Base interactions energy: -298.970 where: short stacking energy: -124.910 Base-Backbone interact. energy: -0.619 local terms energy: -132.404300 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -32.418 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -154.741316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.741316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.741316 (E_RNA) where: Base-Base interactions energy: -69.661 where: short stacking energy: -46.483 Base-Backbone interact. energy: -0.627 local terms energy: -84.453476 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: 0.038 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -600.185926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.185926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185926 (E_RNA) where: Base-Base interactions energy: -439.289 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.722 local terms energy: -161.230579 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -23.669 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: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -597.360859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360859 (E_RNA) where: Base-Base interactions energy: -438.979 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.330 local terms energy: -158.051946 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -591.542078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.542078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542078 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.002 local terms energy: -153.559009 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -18.563 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -589.264997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.264997 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.024 local terms energy: -152.204690 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -570.296023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.296023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.296023 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.247 local terms energy: -151.076866 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -571.434831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.434831 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.290 local terms energy: -151.298214 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.902 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -559.484072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.484072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484072 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.002 local terms energy: -148.388624 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -45.649 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -541.325853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.325853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.325853 (E_RNA) where: Base-Base interactions energy: -402.944 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.002 local terms energy: -138.379429 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -42.440 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: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -414.425976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.425976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.425976 (E_RNA) where: Base-Base interactions energy: -295.378 where: short stacking energy: -115.563 Base-Backbone interact. energy: -0.323 local terms energy: -119.784406 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -137.674800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.674800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.674800 (E_RNA) where: Base-Base interactions energy: -43.354 where: short stacking energy: -42.469 Base-Backbone interact. energy: 0.033 local terms energy: -94.360367 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -604.796490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.796490 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.280 local terms energy: -159.208531 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -23.576 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -597.709459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.709459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.709459 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.387 local terms energy: -156.317415 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.066 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: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -596.760946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.760946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760946 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.001 local terms energy: -166.655422 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.614 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: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -572.674936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.674936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674936 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.187 local terms energy: -146.703994 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.457 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: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -587.062454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062454 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.211 local terms energy: -162.963333 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.450 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -559.142362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.142362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142362 (E_RNA) where: Base-Base interactions energy: -420.560 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.845 local terms energy: -138.065938 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -552.540212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.540212 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.005 local terms energy: -148.210035 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -546.102540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.102540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.102540 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.147 local terms energy: -132.009405 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -42.122 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: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -414.522141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.522141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.522141 (E_RNA) where: Base-Base interactions energy: -293.582 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.625 local terms energy: -120.314641 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -130.512376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.512376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.512376 (E_RNA) where: Base-Base interactions energy: -43.465 where: short stacking energy: -41.809 Base-Backbone interact. energy: -0.333 local terms energy: -86.714625 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -608.373926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.373926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.373926 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -180.848 Base-Backbone interact. energy: -0.001 local terms energy: -167.326017 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -594.293903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.293903 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.017 local terms energy: -157.351262 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -602.295367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.295367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.295367 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.043 local terms energy: -169.630816 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -578.734811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.734811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734811 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.291 local terms energy: -158.088003 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -561.815027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.815027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815027 (E_RNA) where: Base-Base interactions energy: -419.478 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.001 local terms energy: -142.336055 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -43.369 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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -556.420277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.420277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420277 (E_RNA) where: Base-Base interactions energy: -422.015 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.232 local terms energy: -134.174044 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -571.078216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.078216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.078216 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.304 local terms energy: -153.713033 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -543.431443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.431443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.431443 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -157.489 Base-Backbone interact. energy: 1.482 local terms energy: -140.758583 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -420.746110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.746110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.746110 (E_RNA) where: Base-Base interactions energy: -295.987 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.053 local terms energy: -125.250061 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -151.292504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.292504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.292504 (E_RNA) where: Base-Base interactions energy: -70.340 where: short stacking energy: -52.101 Base-Backbone interact. energy: -0.186 local terms energy: -80.766531 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: 2.449 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.202250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.202250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.202250 (E_RNA) where: Base-Base interactions energy: -441.823 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.003 local terms energy: -166.376362 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -582.789657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.789657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789657 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.377 local terms energy: -154.658099 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.022 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: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -586.950624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.950624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.950624 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.043 local terms energy: -153.559005 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -576.647472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647472 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.003 local terms energy: -157.455136 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -575.688041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688041 (E_RNA) where: Base-Base interactions energy: -418.366 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.320 local terms energy: -157.001356 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.339 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -570.219808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.219808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219808 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.008 local terms energy: -148.829538 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.928 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -563.096942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.096942 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.008 local terms energy: -144.036374 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -545.006199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.006199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.006199 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.612 local terms energy: -140.165970 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -421.110249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.110249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.110249 (E_RNA) where: Base-Base interactions energy: -307.456 where: short stacking energy: -124.372 Base-Backbone interact. energy: -0.359 local terms energy: -114.575133 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -141.667300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.667300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.667300 (E_RNA) where: Base-Base interactions energy: -66.657 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.256 local terms energy: -74.754560 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: 4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -603.065251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.065251 (E_RNA) where: Base-Base interactions energy: -446.550 where: short stacking energy: -180.261 Base-Backbone interact. energy: -0.004 local terms energy: -156.510682 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -590.575366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575366 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.330 local terms energy: -155.353360 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.040 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: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -590.487120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.487120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487120 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.297 local terms energy: -159.299419 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -577.141223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141223 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.001 local terms energy: -141.323184 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -24.223 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: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -567.141543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141543 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.572 local terms energy: -146.890398 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.599 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -572.302831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.302831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302831 (E_RNA) where: Base-Base interactions energy: -415.980 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.002 local terms energy: -156.699452 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -551.265591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.265591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265591 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.217 local terms energy: -147.580657 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -14.701 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -563.293242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.293242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293242 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -165.135 Base-Backbone interact. energy: 0.922 local terms energy: -151.521251 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.119 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -414.176684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.176684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.176684 (E_RNA) where: Base-Base interactions energy: -298.764 where: short stacking energy: -126.457 Base-Backbone interact. energy: -0.132 local terms energy: -115.280108 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -27.816 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -135.954057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.954057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.954057 (E_RNA) where: Base-Base interactions energy: -54.635 where: short stacking energy: -52.194 Base-Backbone interact. energy: -0.423 local terms energy: -80.895853 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -606.236045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.236045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.236045 (E_RNA) where: Base-Base interactions energy: -438.797 where: short stacking energy: -177.410 Base-Backbone interact. energy: -0.252 local terms energy: -167.186999 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -25.317 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -602.978419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.978419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.978419 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.000 local terms energy: -163.543374 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -27.394 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -586.610120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.610120 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.001 local terms energy: -153.310280 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.612 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -583.913339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.913339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913339 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.613 local terms energy: -161.959159 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -580.052200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.052200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052200 (E_RNA) where: Base-Base interactions energy: -431.019 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.139 local terms energy: -149.913420 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.309 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: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -567.400182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.400182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.400182 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.160 local terms energy: -149.983186 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -47.290 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -563.463418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.463418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.463418 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.006 local terms energy: -146.597333 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -19.166 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -550.590636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.590636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.590636 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.496 local terms energy: -151.842704 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -470.292571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.292571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.292571 (E_RNA) where: Base-Base interactions energy: -337.432 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.896 local terms energy: -131.964356 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -137.134270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.134270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.134270 (E_RNA) where: Base-Base interactions energy: -47.562 where: short stacking energy: -44.493 Base-Backbone interact. energy: -1.322 local terms energy: -88.250820 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -4.125 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -603.260890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.260890 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -179.747 Base-Backbone interact. energy: -0.004 local terms energy: -157.990396 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -591.026366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.026366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026366 (E_RNA) where: Base-Base interactions energy: -432.827 where: short stacking energy: -168.238 Base-Backbone interact. energy: -1.158 local terms energy: -157.041598 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.444 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: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -587.854262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854262 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.149 local terms energy: -148.558404 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -586.175111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175111 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.000 local terms energy: -158.713942 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -51.753 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -566.418945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.418945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418945 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.140 local terms energy: -149.057088 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -569.577616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.577616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577616 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.183 local terms energy: -152.394869 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -554.503938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.503938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.503938 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.044 local terms energy: -146.396554 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -19.689 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -542.832068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.832068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.832068 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.001 local terms energy: -145.596395 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -468.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.552287 (E_RNA) where: Base-Base interactions energy: -337.658 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.378 local terms energy: -130.516666 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -154.026853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.026853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.026853 (E_RNA) where: Base-Base interactions energy: -64.052 where: short stacking energy: -49.288 Base-Backbone interact. energy: -0.115 local terms energy: -89.859020 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -623.648748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.648748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.648748 (E_RNA) where: Base-Base interactions energy: -452.890 where: short stacking energy: -177.013 Base-Backbone interact. energy: -0.563 local terms energy: -170.203148 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -594.429800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.429800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.429800 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.007 local terms energy: -164.220961 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -587.475729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475729 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.003 local terms energy: -156.467062 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -21.881 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -590.724602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724602 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.001 local terms energy: -158.231995 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.650 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: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -575.319740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.319740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319740 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.470 local terms energy: -158.027651 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -550.855125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855125 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -154.437 Base-Backbone interact. energy: -1.123 local terms energy: -140.007799 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -562.874062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874062 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.346 local terms energy: -144.114433 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -555.432636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.432636 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.017 local terms energy: -151.685047 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.085 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -472.795990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.795990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.795990 (E_RNA) where: Base-Base interactions energy: -341.731 where: short stacking energy: -134.623 Base-Backbone interact. energy: -0.749 local terms energy: -130.316473 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -227.938084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.938084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.938084 (E_RNA) where: Base-Base interactions energy: -117.088 where: short stacking energy: -50.214 Base-Backbone interact. energy: -1.068 local terms energy: -109.781737 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -6.278 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -609.783143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.783143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.783143 (E_RNA) where: Base-Base interactions energy: -447.226 where: short stacking energy: -174.433 Base-Backbone interact. energy: -0.130 local terms energy: -162.427560 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.771 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: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -604.576207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.576207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576207 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.000 local terms energy: -166.782244 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -592.548067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.548067 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.443 local terms energy: -158.893251 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -581.496293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.496293 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.588 local terms energy: -151.655277 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -581.689847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.689847 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.620 local terms energy: -156.258106 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -49.783 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -544.374993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.374993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374993 (E_RNA) where: Base-Base interactions energy: -409.840 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.216 local terms energy: -134.318636 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -18.887 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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -543.663358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.663358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.663358 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.102 local terms energy: -139.984173 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -42.225 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -552.950049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.950049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.950049 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.007 local terms energy: -158.730746 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -454.444416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.444416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.444416 (E_RNA) where: Base-Base interactions energy: -325.104 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.081 local terms energy: -130.486007 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -245.084676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.084676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.084676 (E_RNA) where: Base-Base interactions energy: -140.865 where: short stacking energy: -73.702 Base-Backbone interact. energy: 0.349 local terms energy: -104.568602 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -616.034863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.034863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.034863 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.624 local terms energy: -174.089829 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -598.232571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.232571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.232571 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.001 local terms energy: -163.638773 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -586.815558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.815558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815558 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.057 local terms energy: -151.017877 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -586.030121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030121 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.651 local terms energy: -168.164050 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -28.200 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: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -574.815943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.815943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815943 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.002 local terms energy: -161.467664 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.719 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: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -566.232464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.232464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.232464 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.414 local terms energy: -142.993999 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -549.911289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.911289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.911289 (E_RNA) where: Base-Base interactions energy: -398.614 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.588 local terms energy: -151.360986 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -551.710681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.710681 (E_RNA) where: Base-Base interactions energy: -415.302 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.270 local terms energy: -136.139153 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -17.453 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -493.863794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.863794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.863794 (E_RNA) where: Base-Base interactions energy: -369.176 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.209 local terms energy: -124.478907 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -36.555 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: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -241.817992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.817992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.817992 (E_RNA) where: Base-Base interactions energy: -164.245 where: short stacking energy: -73.384 Base-Backbone interact. energy: -0.870 local terms energy: -76.702729 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -9.333 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: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -616.045151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.045151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.045151 (E_RNA) where: Base-Base interactions energy: -452.152 where: short stacking energy: -181.939 Base-Backbone interact. energy: -0.213 local terms energy: -163.680369 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -588.756919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.756919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.756919 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.009 local terms energy: -156.025017 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -582.647580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647580 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.138 local terms energy: -154.322362 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -590.471348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471348 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -178.671 Base-Backbone interact. energy: -0.587 local terms energy: -158.128510 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.753 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: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -578.591805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591805 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.002 local terms energy: -152.467546 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -565.707509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.707509 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.029 local terms energy: -150.113347 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -559.486888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.486888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.486888 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.013 local terms energy: -136.251570 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -549.448025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.448025 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.214 local terms energy: -138.326886 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -17.349 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: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -513.986968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.986968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.986968 (E_RNA) where: Base-Base interactions energy: -391.268 where: short stacking energy: -155.226 Base-Backbone interact. energy: 0.354 local terms energy: -123.073566 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -41.089 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -257.112614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.112614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.112614 (E_RNA) where: Base-Base interactions energy: -157.946 where: short stacking energy: -79.703 Base-Backbone interact. energy: 0.230 local terms energy: -99.396860 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -10.796 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: 176 Temperature: 0.900000 Total energy: -603.441666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.441666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441666 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -176.914 Base-Backbone interact. energy: -0.049 local terms energy: -166.932531 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -593.065205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.065205 (E_RNA) where: Base-Base interactions energy: -432.116 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.918 local terms energy: -160.031086 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -22.358 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: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -594.873534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.873534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873534 (E_RNA) where: Base-Base interactions energy: -438.080 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.044 local terms energy: -156.749206 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -572.579351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.579351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.579351 (E_RNA) where: Base-Base interactions energy: -426.050 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.312 local terms energy: -146.217023 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -43.294 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -562.060155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.060155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.060155 (E_RNA) where: Base-Base interactions energy: -404.512 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.123 local terms energy: -158.328649 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.718 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: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -573.541673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.541673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.541673 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.036 local terms energy: -150.968195 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -554.688350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.688350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.688350 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.124 local terms energy: -140.895366 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -557.594849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594849 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.002 local terms energy: -145.532329 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -551.214107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.214107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214107 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.263 local terms energy: -133.368284 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -44.004 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: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -209.366337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.366337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.366337 (E_RNA) where: Base-Base interactions energy: -115.568 where: short stacking energy: -54.569 Base-Backbone interact. energy: -1.138 local terms energy: -92.661057 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -610.718957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.718957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.718957 (E_RNA) where: Base-Base interactions energy: -457.186 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.228 local terms energy: -153.304978 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -45.078 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -592.605029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605029 (E_RNA) where: Base-Base interactions energy: -445.013 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.005 local terms energy: -147.738158 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -581.471976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.471976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471976 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.004 local terms energy: -150.611458 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -590.458006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.458006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458006 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.035 local terms energy: -159.985282 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -27.470 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -569.029025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.029025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.029025 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.234 local terms energy: -151.994576 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -44.554 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: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -555.008954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008954 (E_RNA) where: Base-Base interactions energy: -417.980 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.353 local terms energy: -136.675543 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -17.055 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -540.349734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.349734 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.630 local terms energy: -136.566374 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -545.921121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.921121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.921121 (E_RNA) where: Base-Base interactions energy: -403.017 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.117 local terms energy: -143.783795 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -541.050710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.050710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050710 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.599 local terms energy: -125.380486 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -41.656 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -215.443262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.443262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.443262 (E_RNA) where: Base-Base interactions energy: -134.300 where: short stacking energy: -67.143 Base-Backbone interact. energy: -1.061 local terms energy: -80.082368 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -15.045 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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.067015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.067015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067015 (E_RNA) where: Base-Base interactions energy: -447.449 where: short stacking energy: -180.183 Base-Backbone interact. energy: -0.559 local terms energy: -154.601390 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -595.067378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.067378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.067378 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.041 local terms energy: -164.120947 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -599.303491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.303491 (E_RNA) where: Base-Base interactions energy: -447.224 where: short stacking energy: -181.893 Base-Backbone interact. energy: -0.025 local terms energy: -152.054598 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -23.811 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -579.227117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.227117 (E_RNA) where: Base-Base interactions energy: -427.725 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.025 local terms energy: -151.477525 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -572.227434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.227434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.227434 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.358 local terms energy: -152.312083 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -562.169329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.169329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.169329 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.227 local terms energy: -139.732207 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -17.019 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -544.364251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.364251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.364251 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -155.925 Base-Backbone interact. energy: -1.488 local terms energy: -127.818247 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -543.919572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919572 (E_RNA) where: Base-Base interactions energy: -403.041 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.311 local terms energy: -140.567765 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.235 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: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -538.544865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.544865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.544865 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.264 local terms energy: -134.805605 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -15.533 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -237.200614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.200614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.200614 (E_RNA) where: Base-Base interactions energy: -137.919 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.178 local terms energy: -99.103757 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -8.965 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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -606.457517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.457517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.457517 (E_RNA) where: Base-Base interactions energy: -449.058 where: short stacking energy: -180.288 Base-Backbone interact. energy: -0.243 local terms energy: -157.699649 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.059 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: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -596.923162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.923162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923162 (E_RNA) where: Base-Base interactions energy: -439.440 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.239 local terms energy: -159.564243 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -596.213859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.213859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.213859 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.006 local terms energy: -163.423414 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -24.366 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: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -581.877534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877534 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.001 local terms energy: -150.900524 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -559.320148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.320148 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.165 local terms energy: -153.338591 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.709 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -570.365816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.365816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365816 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.011 local terms energy: -145.319917 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -45.381 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: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -543.127655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.127655 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.010 local terms energy: -137.098083 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -42.372 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: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -535.460784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.460784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.460784 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.659 local terms energy: -149.423283 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.585 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -530.313059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.313059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.313059 (E_RNA) where: Base-Base interactions energy: -396.442 where: short stacking energy: -149.238 Base-Backbone interact. energy: 1.560 local terms energy: -135.589084 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -230.310183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.310183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.310183 (E_RNA) where: Base-Base interactions energy: -140.642 where: short stacking energy: -67.608 Base-Backbone interact. energy: -1.740 local terms energy: -87.928544 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -609.299733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.299733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.299733 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.576 local terms energy: -169.832552 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -25.657 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -595.665415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.665415 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -179.162 Base-Backbone interact. energy: -0.006 local terms energy: -150.900047 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -25.739 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: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -586.685654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685654 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.003 local terms energy: -161.330733 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -25.296 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: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -581.982003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982003 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.002 local terms energy: -153.520354 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -569.678027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.678027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678027 (E_RNA) where: Base-Base interactions energy: -416.673 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.013 local terms energy: -153.353753 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -549.636012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.636012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.636012 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.031 local terms energy: -139.373856 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -42.747 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: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -561.609063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.609063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.609063 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.051 local terms energy: -148.130952 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.600 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -554.976112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.976112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976112 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.028 local terms energy: -142.022652 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -532.005054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.005054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005054 (E_RNA) where: Base-Base interactions energy: -396.690 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.582 local terms energy: -135.805416 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -218.898525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.898525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.898525 (E_RNA) where: Base-Base interactions energy: -123.617 where: short stacking energy: -60.763 Base-Backbone interact. energy: -0.370 local terms energy: -94.911873 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -6.930 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -610.249914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.249914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249914 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -175.193 Base-Backbone interact. energy: -0.005 local terms energy: -169.108968 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -28.174 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -584.390585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.390585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390585 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.073 local terms energy: -153.307530 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -590.616315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.616315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616315 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.180 local terms energy: -158.277060 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.014 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: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -574.068303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.068303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.068303 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.455 local terms energy: -155.308197 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -570.314239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314239 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.726 local terms energy: -152.330599 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -45.476 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: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -572.298054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.298054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298054 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.293 local terms energy: -150.081688 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -573.470751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.470751 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -161.533 Base-Backbone interact. energy: 0.827 local terms energy: -153.996804 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -43.453 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: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -536.980467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.980467 (E_RNA) where: Base-Base interactions energy: -394.691 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.012 local terms energy: -144.672448 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -545.256518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.256518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256518 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.243 local terms energy: -138.262696 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -216.070032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.070032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.070032 (E_RNA) where: Base-Base interactions energy: -114.867 where: short stacking energy: -45.491 Base-Backbone interact. energy: 0.297 local terms energy: -101.500218 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -600.751025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751025 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -179.124 Base-Backbone interact. energy: -0.001 local terms energy: -159.446477 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -598.899752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.899752 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -177.103 Base-Backbone interact. energy: -0.001 local terms energy: -158.149404 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -582.559538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.559538 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.005 local terms energy: -153.444145 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.086 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: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -583.220982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.220982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220982 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.011 local terms energy: -152.756861 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.968 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: 3.966 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -572.954588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.954588 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.770 local terms energy: -144.049697 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -49.813 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -556.385107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.385107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.385107 (E_RNA) where: Base-Base interactions energy: -412.875 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.001 local terms energy: -143.555921 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -20.651 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: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -554.129191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.129191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129191 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.429 local terms energy: -149.925950 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.645 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -560.547484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.547484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547484 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.575 local terms energy: -146.029596 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -47.779 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: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -527.490017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.490017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.490017 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.107 local terms energy: -124.172813 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -41.736 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -189.134205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.134205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.134205 (E_RNA) where: Base-Base interactions energy: -101.208 where: short stacking energy: -59.929 Base-Backbone interact. energy: 0.604 local terms energy: -88.529657 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -3.847 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: 183 Temperature: 0.900000 Total energy: -593.242563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.242563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242563 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.412 local terms energy: -153.000955 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -594.732478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732478 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.291 local terms energy: -155.554260 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -578.029974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029974 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.588 local terms energy: -149.112712 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -577.885604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.885604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885604 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.415 local terms energy: -153.199309 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -587.161002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.161002 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.001 local terms energy: -156.517578 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -569.374247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.374247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374247 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.930 local terms energy: -141.729077 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.309 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: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -562.621463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621463 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.052 local terms energy: -139.772497 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -549.554284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.554284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554284 (E_RNA) where: Base-Base interactions energy: -405.203 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.315 local terms energy: -144.035783 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -40.151 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: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -528.440688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.440688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.440688 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.574 local terms energy: -139.638129 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -153.332783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.332783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.332783 (E_RNA) where: Base-Base interactions energy: -75.621 where: short stacking energy: -50.738 Base-Backbone interact. energy: -0.463 local terms energy: -77.247889 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -602.405624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.405624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.405624 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -172.002 Base-Backbone interact. energy: -1.308 local terms energy: -161.295683 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -47.814 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -592.715873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715873 (E_RNA) where: Base-Base interactions energy: -441.017 where: short stacking energy: -176.845 Base-Backbone interact. energy: -0.169 local terms energy: -152.867240 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -20.544 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: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -588.777586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.777586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777586 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -179.050 Base-Backbone interact. energy: -0.174 local terms energy: -151.315251 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -574.259959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259959 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.140 local terms energy: -156.784730 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -42.402 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -571.616018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616018 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.786 local terms energy: -155.827998 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -17.879 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: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -563.383730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.383730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383730 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.164 local terms energy: -144.801942 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -549.776911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.776911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.776911 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.016 local terms energy: -142.881891 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -563.077906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.077906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077906 (E_RNA) where: Base-Base interactions energy: -406.659 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.268 local terms energy: -156.150931 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -524.041358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.041358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.041358 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.063 local terms energy: -124.792405 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -41.864 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -135.855741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.855741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.855741 (E_RNA) where: Base-Base interactions energy: -57.100 where: short stacking energy: -55.355 Base-Backbone interact. energy: -0.381 local terms energy: -78.374036 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -607.529753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.529753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.529753 (E_RNA) where: Base-Base interactions energy: -445.029 where: short stacking energy: -174.206 Base-Backbone interact. energy: -0.135 local terms energy: -162.365923 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -601.014954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.014954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.014954 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.366 local terms energy: -161.750313 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -584.305702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305702 (E_RNA) where: Base-Base interactions energy: -436.640 where: short stacking energy: -177.271 Base-Backbone interact. energy: -0.001 local terms energy: -149.223407 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.450 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: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -569.177211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177211 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.509 local terms energy: -143.825643 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -44.842 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: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -580.540085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.540085 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.006 local terms energy: -158.736245 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -565.753372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.753372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753372 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.004 local terms energy: -145.813924 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -560.800407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.800407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800407 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.010 local terms energy: -151.875391 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -26.305 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -550.620667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.620667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.620667 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.004 local terms energy: -138.184561 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -49.844 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -548.343945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.343945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.343945 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.008 local terms energy: -139.700868 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -147.974725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.974725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.974725 (E_RNA) where: Base-Base interactions energy: -62.756 where: short stacking energy: -54.357 Base-Backbone interact. energy: 0.472 local terms energy: -85.690292 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -3.381 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -607.134175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134175 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.541 local terms energy: -160.011404 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -595.216309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216309 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.623 local terms energy: -153.865409 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -46.283 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -588.397276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.397276 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.165 local terms energy: -155.963960 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -26.783 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -574.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600780 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.029 local terms energy: -154.555161 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -582.549421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.549421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549421 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.003 local terms energy: -154.681776 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -573.909330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.909330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909330 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.126 local terms energy: -148.724863 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -45.334 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: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -561.622881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.622881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.622881 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.163 local terms energy: -148.370170 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -555.598716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.598716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598716 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.280 local terms energy: -137.527464 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.006 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -540.044279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.044279 (E_RNA) where: Base-Base interactions energy: -393.401 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.202 local terms energy: -147.046711 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -133.921762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.921762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.921762 (E_RNA) where: Base-Base interactions energy: -52.822 where: short stacking energy: -52.822 Base-Backbone interact. energy: 0.400 local terms energy: -81.499067 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: 1.268 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -601.454665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454665 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.404 local terms energy: -159.764181 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -596.905296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905296 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.635 local terms energy: -163.532116 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -588.940512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.940512 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.014 local terms energy: -161.124127 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -580.672950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.672950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672950 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.245 local terms energy: -149.718594 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -569.426918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.426918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.426918 (E_RNA) where: Base-Base interactions energy: -423.105 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.304 local terms energy: -148.251118 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -20.287 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: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -573.924403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924403 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.100 local terms energy: -152.592930 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.359 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -564.321424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.321424 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.079 local terms energy: -155.791407 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -22.945 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: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -554.186096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186096 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.497 local terms energy: -139.387694 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -540.877542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.877542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.877542 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.335 local terms energy: -132.950671 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -43.583 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: 187 Temperature: 1.350000 Total energy: -153.069334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.069334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.069334 (E_RNA) where: Base-Base interactions energy: -73.777 where: short stacking energy: -47.604 Base-Backbone interact. energy: -0.226 local terms energy: -79.066836 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -3.098 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: 188 Temperature: 0.900000 Total energy: -597.371759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371759 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -178.656 Base-Backbone interact. energy: -0.032 local terms energy: -155.106350 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.957 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: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -597.903030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.903030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.903030 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -175.422 Base-Backbone interact. energy: 0.223 local terms energy: -157.344043 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.450137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.450137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450137 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.000 local terms energy: -162.992973 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.668 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -576.390603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.390603 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.001 local terms energy: -147.070315 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.627 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -559.658462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.658462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658462 (E_RNA) where: Base-Base interactions energy: -414.239 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.046 local terms energy: -145.374024 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -557.003678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003678 (E_RNA) where: Base-Base interactions energy: -409.391 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.087 local terms energy: -147.526156 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -549.230875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.230875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230875 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.843 local terms energy: -136.770715 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -42.999 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -555.548041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548041 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.471 local terms energy: -152.604301 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -43.692 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: 188 Temperature: 1.300000 Total energy: -533.974407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.974407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.974407 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.267 local terms energy: -129.725313 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -146.770823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.770823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.770823 (E_RNA) where: Base-Base interactions energy: -63.345 where: short stacking energy: -46.021 Base-Backbone interact. energy: -0.496 local terms energy: -82.929336 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -2.419 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: 189 Temperature: 0.900000 Total energy: -602.349082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349082 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.018 local terms energy: -164.258647 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -44.726 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -595.985271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.985271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.985271 (E_RNA) where: Base-Base interactions energy: -438.087 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.001 local terms energy: -157.897439 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -596.982403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.982403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.982403 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -173.026 Base-Backbone interact. energy: -0.002 local terms energy: -163.138075 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -564.252097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252097 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -165.669 Base-Backbone interact. energy: 3.418 local terms energy: -147.908869 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -567.692283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692283 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.349 local terms energy: -155.602239 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -563.062144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.062144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062144 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.002 local terms energy: -148.129556 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.611 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: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -552.149522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.149522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.149522 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.133 local terms energy: -143.505391 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.045 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: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -543.728027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.728027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.728027 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -153.118 Base-Backbone interact. energy: 0.324 local terms energy: -138.584734 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -536.747557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.747557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747557 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.088 local terms energy: -129.469272 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -139.702823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.702823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.702823 (E_RNA) where: Base-Base interactions energy: -57.296 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.182 local terms energy: -82.225091 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -6.208 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -601.982964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.982964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.982964 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -175.464 Base-Backbone interact. energy: -0.218 local terms energy: -159.523332 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -595.161884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.161884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161884 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.410 local terms energy: -168.377844 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -28.533 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: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -593.546703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.546703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546703 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.003 local terms energy: -155.283144 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -50.967 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -573.732981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732981 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.029 local terms energy: -161.383730 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.687 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -563.596844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596844 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.335 local terms energy: -154.174456 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -547.545714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.545714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.545714 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -160.489 Base-Backbone interact. energy: 3.364 local terms energy: -139.413095 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -567.232097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.232097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232097 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.001 local terms energy: -154.703437 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -528.581232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.581232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581232 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.108 local terms energy: -136.112132 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -19.392 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: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -545.051505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.051505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051505 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -160.187 Base-Backbone interact. energy: 0.773 local terms energy: -143.992071 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -22.341 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -148.674675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.674675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.674675 (E_RNA) where: Base-Base interactions energy: -64.967 where: short stacking energy: -44.347 Base-Backbone interact. energy: 1.619 local terms energy: -85.326442 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -5.819 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -604.804565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.804565 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.005 local terms energy: -166.743773 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.120 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: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -610.538343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.538343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.538343 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -174.502 Base-Backbone interact. energy: -0.004 local terms energy: -174.425229 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.364 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: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -588.640953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.640953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640953 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -176.266 Base-Backbone interact. energy: -1.217 local terms energy: -149.885969 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -46.884 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: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -589.714495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.714495 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.007 local terms energy: -160.291024 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.827 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -574.050897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050897 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.000 local terms energy: -149.664667 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -23.088 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -561.305135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.305135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305135 (E_RNA) where: Base-Base interactions energy: -414.287 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.712 local terms energy: -146.306110 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -17.553 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: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -556.524603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524603 (E_RNA) where: Base-Base interactions energy: -414.507 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.001 local terms energy: -144.556870 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -546.436261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.436261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436261 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.040 local terms energy: -142.494613 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -22.842 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: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -517.764606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.764606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.764606 (E_RNA) where: Base-Base interactions energy: -400.652 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.315 local terms energy: -116.797471 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -142.525553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.525553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.525553 (E_RNA) where: Base-Base interactions energy: -57.296 where: short stacking energy: -31.828 Base-Backbone interact. energy: -0.761 local terms energy: -84.468531 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -599.887857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.887857 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.001 local terms energy: -163.035039 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -605.996636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.996636 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.280 local terms energy: -162.533056 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.220 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -587.296692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296692 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -175.439 Base-Backbone interact. energy: -0.000 local terms energy: -154.202450 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -50.760 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -576.421053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.421053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.421053 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.044 local terms energy: -153.699676 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -579.044395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044395 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.010 local terms energy: -155.636006 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -582.070933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.070933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.070933 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.004 local terms energy: -158.635571 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -582.281847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281847 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.413 local terms energy: -155.233245 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -46.362 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -542.531953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531953 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.617 local terms energy: -135.715407 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -521.581764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.581764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.581764 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.200 local terms energy: -126.900583 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -171.530042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.530042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.530042 (E_RNA) where: Base-Base interactions energy: -88.362 where: short stacking energy: -56.735 Base-Backbone interact. energy: 0.464 local terms energy: -83.632477 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: 2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -607.233036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.233036 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -177.367 Base-Backbone interact. energy: -0.363 local terms energy: -166.798561 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -603.135262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.135262 (E_RNA) where: Base-Base interactions energy: -440.602 where: short stacking energy: -175.775 Base-Backbone interact. energy: -0.240 local terms energy: -162.292602 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -587.053100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053100 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.512 local terms energy: -161.245583 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -27.574 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: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -580.302263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.302263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.302263 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.647 local terms energy: -153.470416 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.699 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -577.359494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.359494 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.044 local terms energy: -151.832367 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.235 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: 4.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -564.443323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.443323 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.160 local terms energy: -148.423534 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.722 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -548.546770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.546770 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.011 local terms energy: -143.014784 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -535.239614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.239614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.239614 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.035 local terms energy: -126.043872 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -521.350351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.350351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.350351 (E_RNA) where: Base-Base interactions energy: -387.313 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.090 local terms energy: -135.941029 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -150.121799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.121799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.121799 (E_RNA) where: Base-Base interactions energy: -66.792 where: short stacking energy: -54.449 Base-Backbone interact. energy: 2.601 local terms energy: -86.170292 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -610.968221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.968221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.968221 (E_RNA) where: Base-Base interactions energy: -448.675 where: short stacking energy: -180.186 Base-Backbone interact. energy: -0.003 local terms energy: -162.289985 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -598.835456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.835456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.835456 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.002 local terms energy: -165.470121 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.589 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -585.776788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.776788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776788 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.045 local terms energy: -151.316251 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -45.682 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: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -590.543919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.543919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.543919 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.007 local terms energy: -159.329982 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -575.752659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.752659 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.174 local terms energy: -159.595224 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -562.853888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.853888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.853888 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.454 local terms energy: -152.764861 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -19.974 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -556.663813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663813 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -165.227 Base-Backbone interact. energy: 0.982 local terms energy: -136.602809 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.521 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -548.615724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.615724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615724 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.585 local terms energy: -134.212058 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -522.795897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.795897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.795897 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.873 local terms energy: -116.768769 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -132.983561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.983561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.983561 (E_RNA) where: Base-Base interactions energy: -49.473 where: short stacking energy: -24.808 Base-Backbone interact. energy: -0.894 local terms energy: -82.617011 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: 2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -608.099321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.099321 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -178.050 Base-Backbone interact. energy: -0.001 local terms energy: -168.602068 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -51.128 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: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -596.825791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825791 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -175.360 Base-Backbone interact. energy: -0.330 local terms energy: -161.903171 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -584.707660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.707660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707660 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.135 local terms energy: -151.632987 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -584.876442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.876442 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.303 local terms energy: -161.208385 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.531 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -559.564126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.564126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.564126 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.014 local terms energy: -147.328925 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -571.247072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.247072 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.004 local terms energy: -150.264287 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -561.447063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.447063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447063 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.316 local terms energy: -157.576553 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.970 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: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -524.729540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.729540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.729540 (E_RNA) where: Base-Base interactions energy: -390.575 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.105 local terms energy: -134.050318 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -41.678 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -521.002907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.002907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.002907 (E_RNA) where: Base-Base interactions energy: -395.420 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.006 local terms energy: -125.576788 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -9.752 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -139.211551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.211551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.211551 (E_RNA) where: Base-Base interactions energy: -51.087 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.355 local terms energy: -87.769157 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -601.777792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777792 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.000 local terms energy: -164.997670 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -594.924722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.924722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.924722 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.028 local terms energy: -163.695471 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -593.330008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330008 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.001 local terms energy: -156.510775 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -585.443449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443449 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.812 local terms energy: -153.959550 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -564.861702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.861702 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.047 local terms energy: -156.305678 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -561.834410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.834410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834410 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.007 local terms energy: -151.020443 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -558.493209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493209 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.001 local terms energy: -143.475398 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -523.993313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.993313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.993313 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.815 local terms energy: -133.226976 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -38.461 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: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -519.611803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.611803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.611803 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.656 local terms energy: -130.826328 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -138.518656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.518656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.518656 (E_RNA) where: Base-Base interactions energy: -47.674 where: short stacking energy: -44.828 Base-Backbone interact. energy: -0.998 local terms energy: -89.846318 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -15.661 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -598.597847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597847 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.158 local terms energy: -161.785150 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.798 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: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -599.125493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.125493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.125493 (E_RNA) where: Base-Base interactions energy: -437.101 where: short stacking energy: -174.948 Base-Backbone interact. energy: -0.279 local terms energy: -161.744970 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.271 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -587.923272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923272 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -172.752 Base-Backbone interact. energy: 0.473 local terms energy: -154.912667 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.838 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -584.084626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084626 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.127 local terms energy: -157.064571 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -571.070151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.070151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070151 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -165.483 Base-Backbone interact. energy: -1.200 local terms energy: -152.148321 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.225 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: 197 Temperature: 1.150000 Total energy: -574.363793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.363793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363793 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.003 local terms energy: -146.544257 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -50.520 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -565.539687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.539687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539687 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -168.631 Base-Backbone interact. energy: 0.501 local terms energy: -146.635641 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -45.688 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: 197 Temperature: 1.250000 Total energy: -526.547001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.547001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.547001 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -147.407 Base-Backbone interact. energy: -1.375 local terms energy: -135.769944 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -505.544736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.544736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544736 (E_RNA) where: Base-Base interactions energy: -373.171 where: short stacking energy: -135.864 Base-Backbone interact. energy: -0.411 local terms energy: -131.962692 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -39.070 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -149.579964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.579964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.579964 (E_RNA) where: Base-Base interactions energy: -55.546 where: short stacking energy: -49.734 Base-Backbone interact. energy: -0.019 local terms energy: -94.069508 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -594.500020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.500020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500020 (E_RNA) where: Base-Base interactions energy: -445.639 where: short stacking energy: -178.310 Base-Backbone interact. energy: -0.083 local terms energy: -148.777436 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -605.492477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.492477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.492477 (E_RNA) where: Base-Base interactions energy: -447.981 where: short stacking energy: -180.776 Base-Backbone interact. energy: -0.122 local terms energy: -157.389783 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -587.493104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.493104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493104 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.240 local terms energy: -154.936049 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -582.196248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.196248 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.041 local terms energy: -154.661686 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -570.968653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.968653 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.160 local terms energy: -144.707198 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -43.757 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: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -561.592574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592574 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.048 local terms energy: -143.752569 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -17.721 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: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -564.591926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.591926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.591926 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.337 local terms energy: -134.515019 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -536.636687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.636687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.636687 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.193 local terms energy: -133.423579 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -524.537917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.537917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.537917 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.004 local terms energy: -128.679525 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -42.248 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -192.533429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.533429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.533429 (E_RNA) where: Base-Base interactions energy: -106.763 where: short stacking energy: -62.030 Base-Backbone interact. energy: -1.959 local terms energy: -83.812115 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -613.467050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.467050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.467050 (E_RNA) where: Base-Base interactions energy: -448.233 where: short stacking energy: -178.318 Base-Backbone interact. energy: -0.001 local terms energy: -165.233689 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.439 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: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -594.989676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.989676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989676 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.001 local terms energy: -165.006852 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -597.481680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.481680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481680 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.000 local terms energy: -168.484668 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.695 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -587.654259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654259 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.076 local terms energy: -156.367359 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.437 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -595.504366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.504366 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.212 local terms energy: -163.803679 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -565.599898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.599898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599898 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.507 local terms energy: -137.134844 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -542.669872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.669872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669872 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.588 local terms energy: -144.130376 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.867 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -553.625204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.625204 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.359 local terms energy: -155.433904 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -501.558577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.558577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.558577 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -149.966 Base-Backbone interact. energy: 1.159 local terms energy: -113.631839 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -138.320446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.320446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.320446 (E_RNA) where: Base-Base interactions energy: -61.043 where: short stacking energy: -61.043 Base-Backbone interact. energy: 0.277 local terms energy: -77.554991 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -6.028 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: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -604.585434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.585434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585434 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.043 local terms energy: -160.189450 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -603.450033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.450033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450033 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.002 local terms energy: -163.399529 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -582.503594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503594 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.292 local terms energy: -150.925590 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -22.523 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -587.695542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.695542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695542 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.001 local terms energy: -154.409119 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.757 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -569.355632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355632 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.347 local terms energy: -143.143012 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -577.771293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.771293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.771293 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.280 local terms energy: -150.911575 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -552.696654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.696654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696654 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.016 local terms energy: -136.236017 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -525.902440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.902440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.902440 (E_RNA) where: Base-Base interactions energy: -392.061 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.025 local terms energy: -133.817172 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -502.567299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.567299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.567299 (E_RNA) where: Base-Base interactions energy: -387.523 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.021 local terms energy: -115.024075 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -142.843153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.843153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.843153 (E_RNA) where: Base-Base interactions energy: -70.706 where: short stacking energy: -48.086 Base-Backbone interact. energy: 1.235 local terms energy: -73.371865 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -606.623882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.623882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.623882 (E_RNA) where: Base-Base interactions energy: -440.454 where: short stacking energy: -176.049 Base-Backbone interact. energy: -0.676 local terms energy: -165.752040 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.802 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: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -603.772567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.772567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772567 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -178.539 Base-Backbone interact. energy: -0.272 local terms energy: -162.968862 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -598.005428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.005428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005428 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.000 local terms energy: -159.474890 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.998 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -573.822678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.822678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822678 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.001 local terms energy: -149.407817 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -578.804486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804486 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.001 local terms energy: -155.680797 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -560.650291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.650291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650291 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.441 local terms energy: -138.710582 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -558.159258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.159258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.159258 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.093 local terms energy: -143.605160 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.757 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: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -530.950338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.950338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.950338 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.280 local terms energy: -137.859274 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -41.658 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -525.162502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.162502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.162502 (E_RNA) where: Base-Base interactions energy: -398.125 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.001 local terms energy: -127.036175 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -40.763 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -161.635400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.635400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.635400 (E_RNA) where: Base-Base interactions energy: -71.392 where: short stacking energy: -38.522 Base-Backbone interact. energy: 3.863 local terms energy: -94.106922 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: 2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -604.007787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.007787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.007787 (E_RNA) where: Base-Base interactions energy: -443.699 where: short stacking energy: -175.012 Base-Backbone interact. energy: -0.021 local terms energy: -160.288168 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.115 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -597.364515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.364515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364515 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.127 local terms energy: -160.756577 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -589.296919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.296919 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.001 local terms energy: -160.269088 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -579.732175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732175 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.002 local terms energy: -159.873606 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -575.045758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.045758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.045758 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.002 local terms energy: -148.676325 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -568.283923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.283923 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.190 local terms energy: -147.952878 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -542.307112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.307112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307112 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.610 local terms energy: -132.239146 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -42.346 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -554.722218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.722218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722218 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.759 local terms energy: -144.828740 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -44.866 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -533.858898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.858898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.858898 (E_RNA) where: Base-Base interactions energy: -391.680 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.217 local terms energy: -141.962245 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -45.202 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -213.374060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.374060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.374060 (E_RNA) where: Base-Base interactions energy: -123.048 where: short stacking energy: -58.560 Base-Backbone interact. energy: -0.849 local terms energy: -89.477037 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: 1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -606.846765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.846765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846765 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -175.219 Base-Backbone interact. energy: -0.223 local terms energy: -165.451014 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.733 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: 203 Temperature: 0.950000 Total energy: -595.428833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.428833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.428833 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.322 local terms energy: -157.478877 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.834 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -597.310152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.310152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.310152 (E_RNA) where: Base-Base interactions energy: -432.275 where: short stacking energy: -175.610 Base-Backbone interact. energy: -0.001 local terms energy: -165.033919 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -576.932264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932264 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.579 local terms energy: -157.981502 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -571.765790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765790 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.003 local terms energy: -151.921469 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -44.024 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: 203 Temperature: 1.150000 Total energy: -575.460729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460729 (E_RNA) where: Base-Base interactions energy: -426.521 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.000 local terms energy: -148.939838 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -526.143752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.143752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.143752 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -157.247 Base-Backbone interact. energy: -1.139 local terms energy: -134.047221 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -537.602032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.602032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.602032 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.252 local terms energy: -127.152265 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -557.515775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.515775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.515775 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.000 local terms energy: -146.865961 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -46.604 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -152.550072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.550072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.550072 (E_RNA) where: Base-Base interactions energy: -80.150 where: short stacking energy: -44.670 Base-Backbone interact. energy: -0.821 local terms energy: -71.579404 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: 6.497 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: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -605.955771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.955771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.955771 (E_RNA) where: Base-Base interactions energy: -443.266 where: short stacking energy: -175.632 Base-Backbone interact. energy: -0.043 local terms energy: -162.647027 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.998 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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -598.406204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.406204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.406204 (E_RNA) where: Base-Base interactions energy: -443.664 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.041 local terms energy: -154.700845 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -48.544 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -599.355099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.355099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.355099 (E_RNA) where: Base-Base interactions energy: -437.880 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.122 local terms energy: -161.353264 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -586.694639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.694639 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.126 local terms energy: -152.724682 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -565.580544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.580544 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.042 local terms energy: -146.507952 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -566.792031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792031 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.098 local terms energy: -150.280174 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -45.158 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -555.849999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849999 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.133 local terms energy: -150.422394 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -17.220 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: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -499.248886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.248886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.248886 (E_RNA) where: Base-Base interactions energy: -377.176 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.234 local terms energy: -121.839419 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -37.770 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: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -534.270547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.270547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.270547 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.332 local terms energy: -124.039984 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -139.025374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.025374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.025374 (E_RNA) where: Base-Base interactions energy: -62.541 where: short stacking energy: -53.638 Base-Backbone interact. energy: -1.111 local terms energy: -76.109624 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -600.577762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.577762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.577762 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.747 local terms energy: -166.635000 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -49.294 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -599.686030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.686030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.686030 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.384 local terms energy: -160.836667 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -588.464516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464516 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.158 local terms energy: -154.083281 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -595.502527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.502527 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.041 local terms energy: -168.768333 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -572.971797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.971797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971797 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.281 local terms energy: -154.753449 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -556.977870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.977870 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.012 local terms energy: -143.741526 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -560.742559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.742559 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.600 local terms energy: -138.750640 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -550.525157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.525157 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -159.771 Base-Backbone interact. energy: 0.397 local terms energy: -139.910641 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -484.814839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.814839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.814839 (E_RNA) where: Base-Base interactions energy: -361.693 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.604 local terms energy: -122.517577 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -163.531853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.531853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.531853 (E_RNA) where: Base-Base interactions energy: -90.345 where: short stacking energy: -49.567 Base-Backbone interact. energy: 2.759 local terms energy: -76.154367 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: 7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -598.597713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597713 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.161 local terms energy: -163.212896 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.380 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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -610.359185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.359185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.359185 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -177.696 Base-Backbone interact. energy: -0.021 local terms energy: -164.557680 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -601.945196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945196 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.001 local terms energy: -170.578557 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -573.476241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.476241 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.123 local terms energy: -149.566929 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.146 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: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -576.874112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.874112 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.597 local terms energy: -157.566678 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -561.252002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.252002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.252002 (E_RNA) where: Base-Base interactions energy: -407.328 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.017 local terms energy: -153.907785 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -551.616097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.616097 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.322 local terms energy: -143.355116 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.286 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -555.333092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.333092 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.159 local terms energy: -142.123758 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -45.689 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: 206 Temperature: 1.300000 Total energy: -477.894761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.894761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.894761 (E_RNA) where: Base-Base interactions energy: -352.257 where: short stacking energy: -127.368 Base-Backbone interact. energy: -0.122 local terms energy: -125.516259 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -31.636 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -148.499898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.499898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.499898 (E_RNA) where: Base-Base interactions energy: -72.079 where: short stacking energy: -45.446 Base-Backbone interact. energy: 0.586 local terms energy: -77.675424 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -615.226310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.226310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.226310 (E_RNA) where: Base-Base interactions energy: -451.858 where: short stacking energy: -181.689 Base-Backbone interact. energy: -0.327 local terms energy: -163.041336 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -48.051 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -600.781957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.781957 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.242 local terms energy: -159.853143 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -25.218 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: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -600.630396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.630396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630396 (E_RNA) where: Base-Base interactions energy: -442.017 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.000 local terms energy: -158.612812 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.214 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: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -580.756770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.756770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.756770 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.334 local terms energy: -151.979384 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.920 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: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -575.633029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.633029 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.044 local terms energy: -156.063791 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -569.284515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.284515 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.499 local terms energy: -146.157860 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.936 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -556.517790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.517790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517790 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -159.753 Base-Backbone interact. energy: 1.361 local terms energy: -142.122583 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -44.022 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: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -563.038826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038826 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.004 local terms energy: -154.431207 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.504 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -498.581257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.581257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.581257 (E_RNA) where: Base-Base interactions energy: -357.130 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.613 local terms energy: -140.838131 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -36.059 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: 207 Temperature: 1.350000 Total energy: -134.272002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.272002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.272002 (E_RNA) where: Base-Base interactions energy: -57.413 where: short stacking energy: -36.091 Base-Backbone interact. energy: 0.901 local terms energy: -78.343658 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: 3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -615.034278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.034278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.034278 (E_RNA) where: Base-Base interactions energy: -447.243 where: short stacking energy: -178.946 Base-Backbone interact. energy: -0.013 local terms energy: -167.778982 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -26.657 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -599.902092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902092 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.001 local terms energy: -173.577961 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.250 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -592.717336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.717336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717336 (E_RNA) where: Base-Base interactions energy: -435.977 where: short stacking energy: -167.062 Base-Backbone interact. energy: 0.008 local terms energy: -157.209650 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -589.713695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.713695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713695 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.696 local terms energy: -151.626730 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -566.876019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.876019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.876019 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.047 local terms energy: -152.867793 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -51.045 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -565.624874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624874 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.044 local terms energy: -150.535023 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -47.382 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: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -551.493963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493963 (E_RNA) where: Base-Base interactions energy: -397.483 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.007 local terms energy: -154.003483 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -43.858 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -530.228584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228584 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -155.536 Base-Backbone interact. energy: 0.892 local terms energy: -135.645358 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -501.298957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.298957 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -135.282 Base-Backbone interact. energy: 0.296 local terms energy: -135.958020 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -157.773337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.773337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.773337 (E_RNA) where: Base-Base interactions energy: -66.734 where: short stacking energy: -39.820 Base-Backbone interact. energy: -0.135 local terms energy: -90.903534 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -3.926 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -613.040001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.040001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.040001 (E_RNA) where: Base-Base interactions energy: -450.152 where: short stacking energy: -177.722 Base-Backbone interact. energy: -0.163 local terms energy: -162.725796 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.925 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -604.611294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611294 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -177.387 Base-Backbone interact. energy: -0.006 local terms energy: -160.569709 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -584.913954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.913954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913954 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.863 local terms energy: -162.160720 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -595.080127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080127 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -176.086 Base-Backbone interact. energy: -0.091 local terms energy: -149.749250 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -576.131649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.131649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131649 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.005 local terms energy: -159.018655 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -49.375 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -571.511288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.511288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.511288 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.003 local terms energy: -149.226775 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -21.635 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -557.120038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.120038 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.000 local terms energy: -150.110728 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -44.866 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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -530.442702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.442702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.442702 (E_RNA) where: Base-Base interactions energy: -395.389 where: short stacking energy: -154.330 Base-Backbone interact. energy: 0.905 local terms energy: -135.959003 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -41.685 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -461.291017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.291017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.291017 (E_RNA) where: Base-Base interactions energy: -345.284 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.387 local terms energy: -115.620102 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -14.691 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -130.867703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.867703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.867703 (E_RNA) where: Base-Base interactions energy: -45.535 where: short stacking energy: -39.336 Base-Backbone interact. energy: 5.919 local terms energy: -91.251693 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -606.897668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.897668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897668 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.138 local terms energy: -163.934067 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -603.472497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.472497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.472497 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.212 local terms energy: -161.377038 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.055 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: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -583.358227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358227 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.566 local terms energy: -148.438280 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.002 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -576.606556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606556 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.008 local terms energy: -146.767117 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -583.756435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.756435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756435 (E_RNA) where: Base-Base interactions energy: -432.154 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.001 local terms energy: -151.600938 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -561.024980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.024980 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.041 local terms energy: -150.289403 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -24.317 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: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -551.401106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.401106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.401106 (E_RNA) where: Base-Base interactions energy: -409.654 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.005 local terms energy: -141.742005 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -545.025984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.025984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.025984 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.579 local terms energy: -137.715324 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -439.069055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.069055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.069055 (E_RNA) where: Base-Base interactions energy: -343.215 where: short stacking energy: -131.189 Base-Backbone interact. energy: -0.869 local terms energy: -94.984611 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -32.170 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -132.869917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.869917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.869917 (E_RNA) where: Base-Base interactions energy: -53.027 where: short stacking energy: -46.376 Base-Backbone interact. energy: 1.462 local terms energy: -81.305491 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.830667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.830667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.830667 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -179.983 Base-Backbone interact. energy: -0.002 local terms energy: -163.303647 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -606.112333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.112333 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -178.634 Base-Backbone interact. energy: -0.012 local terms energy: -164.959619 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -593.458221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.458221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458221 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.095 local terms energy: -164.799435 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.097 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -584.593641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.593641 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.287 local terms energy: -161.126073 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -563.242857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.242857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.242857 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.157 local terms energy: -140.214312 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -18.097 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -571.777992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.777992 (E_RNA) where: Base-Base interactions energy: -414.251 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.532 local terms energy: -156.995576 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -551.230437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.230437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230437 (E_RNA) where: Base-Base interactions energy: -401.178 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.123 local terms energy: -149.929713 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -547.737611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.737611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.737611 (E_RNA) where: Base-Base interactions energy: -414.983 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.004 local terms energy: -132.750573 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -455.795407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.795407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.795407 (E_RNA) where: Base-Base interactions energy: -329.299 where: short stacking energy: -133.544 Base-Backbone interact. energy: -0.043 local terms energy: -126.454076 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -26.455 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: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -133.795071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.795071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.795071 (E_RNA) where: Base-Base interactions energy: -60.745 where: short stacking energy: -47.044 Base-Backbone interact. energy: -0.276 local terms energy: -72.773763 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -610.081113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.081113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.081113 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.025 local terms energy: -163.265349 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -596.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000403 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.306 local terms energy: -158.262072 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -596.161373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161373 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.002 local terms energy: -166.689821 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.132 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: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -584.681691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.681691 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.744 local terms energy: -160.135887 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -570.469847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.469847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.469847 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.001 local terms energy: -147.215257 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.356 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -564.794334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.794334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794334 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.049 local terms energy: -143.839233 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -541.133934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.133934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.133934 (E_RNA) where: Base-Base interactions energy: -393.699 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.930 local terms energy: -147.090614 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -557.312330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312330 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.294 local terms energy: -147.624938 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -42.760 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -481.819487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.819487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.819487 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -142.314 Base-Backbone interact. energy: 0.617 local terms energy: -125.008363 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -134.773197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.773197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.773197 (E_RNA) where: Base-Base interactions energy: -53.646 where: short stacking energy: -50.721 Base-Backbone interact. energy: -1.410 local terms energy: -79.716812 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: 0.010 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: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -613.676446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.676446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.676446 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.453 local terms energy: -170.647055 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.071 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -595.412070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.412070 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.041 local terms energy: -159.598563 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.378 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: 2.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -586.578463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578463 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.281 local terms energy: -162.501795 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -580.511504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.511504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511504 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.397 local terms energy: -157.544758 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.094 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -576.065051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.065051 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.159 local terms energy: -159.132223 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -566.366777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366777 (E_RNA) where: Base-Base interactions energy: -414.083 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.133 local terms energy: -152.150645 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.151 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -560.409517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409517 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -161.511 Base-Backbone interact. energy: -1.425 local terms energy: -143.045165 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -485.349997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.349997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349997 (E_RNA) where: Base-Base interactions energy: -355.792 where: short stacking energy: -148.627 Base-Backbone interact. energy: -0.443 local terms energy: -129.115218 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -36.888 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -533.505813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.505813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.505813 (E_RNA) where: Base-Base interactions energy: -383.006 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.002 local terms energy: -150.497323 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.633 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -136.920444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.920444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.920444 (E_RNA) where: Base-Base interactions energy: -69.957 where: short stacking energy: -33.104 Base-Backbone interact. energy: -0.443 local terms energy: -66.520393 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: 6.517 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: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -595.603711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603711 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.226 local terms energy: -162.895538 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -26.225 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -603.548211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.548211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548211 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.000 local terms energy: -158.386268 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.416 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: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -593.368799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368799 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.601 local terms energy: -159.232833 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -25.941 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -582.972468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972468 (E_RNA) where: Base-Base interactions energy: -423.950 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.008 local terms energy: -159.013977 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -572.197279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.197279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197279 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.007 local terms energy: -152.883433 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -47.270 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: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -572.014688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.014688 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.022 local terms energy: -154.677816 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -43.780 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -570.924548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.924548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.924548 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.001 local terms energy: -152.031577 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.606 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: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -460.321635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.321635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.321635 (E_RNA) where: Base-Base interactions energy: -330.856 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.810 local terms energy: -128.655649 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -32.795 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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -556.390647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390647 (E_RNA) where: Base-Base interactions energy: -411.251 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.349 local terms energy: -145.248138 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -17.713 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: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -156.323512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.323512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.323512 (E_RNA) where: Base-Base interactions energy: -60.343 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.273 local terms energy: -95.707783 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -6.023 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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -604.887242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.887242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.887242 (E_RNA) where: Base-Base interactions energy: -442.137 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.576 local terms energy: -162.174467 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -598.984255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984255 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.004 local terms energy: -165.683539 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -598.164099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.164099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.164099 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -175.706 Base-Backbone interact. energy: -0.011 local terms energy: -158.381374 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -50.990 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -586.780940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780940 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.100 local terms energy: -159.296387 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -553.680327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.680327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680327 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -157.553 Base-Backbone interact. energy: 0.385 local terms energy: -147.132086 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -558.894200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.894200 (E_RNA) where: Base-Base interactions energy: -402.995 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.004 local terms energy: -155.895122 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -41.112 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: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -548.563790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.563790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.563790 (E_RNA) where: Base-Base interactions energy: -400.481 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.291 local terms energy: -147.951461 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -562.130431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.130431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130431 (E_RNA) where: Base-Base interactions energy: -416.359 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.296 local terms energy: -145.475454 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.928 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -464.553871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.553871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.553871 (E_RNA) where: Base-Base interactions energy: -355.360 where: short stacking energy: -130.084 Base-Backbone interact. energy: 4.271 local terms energy: -113.464651 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -136.763240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.763240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.763240 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -29.814 Base-Backbone interact. energy: -0.889 local terms energy: -92.172831 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: 9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -598.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428200 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.280 local terms energy: -165.475964 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -604.431493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.431493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431493 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -175.686 Base-Backbone interact. energy: -0.001 local terms energy: -164.089217 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -590.392720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392720 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.742 local terms energy: -166.077806 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -590.428812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.428812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428812 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.579 local terms energy: -166.741094 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -559.988397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.988397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.988397 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.002 local terms energy: -141.422951 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -574.940284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940284 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.043 local terms energy: -149.392803 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.455 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: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -547.674072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.674072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.674072 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.150 local terms energy: -134.060791 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -525.943101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.943101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.943101 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.212 local terms energy: -138.055594 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -392.776326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.776326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.776326 (E_RNA) where: Base-Base interactions energy: -274.647 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.186 local terms energy: -117.943315 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -130.959629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.959629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.959629 (E_RNA) where: Base-Base interactions energy: -40.975 where: short stacking energy: -40.428 Base-Backbone interact. energy: -0.415 local terms energy: -89.569672 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -4.145 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: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.943968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.943968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.943968 (E_RNA) where: Base-Base interactions energy: -443.864 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.006 local terms energy: -167.073587 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -591.836693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.836693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.836693 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.044 local terms energy: -160.884588 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -44.973 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -589.241037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.241037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241037 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.339 local terms energy: -158.387085 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -596.464307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.464307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464307 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.001 local terms energy: -170.441103 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -582.351927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.351927 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.006 local terms energy: -151.745040 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -551.952371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952371 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.285 local terms energy: -141.997664 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -41.165 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -554.641921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.641921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.641921 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.002 local terms energy: -137.967437 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -19.387 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -533.013467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.013467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.013467 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -159.607 Base-Backbone interact. energy: 1.392 local terms energy: -129.782333 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -43.252 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -417.292516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.292516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.292516 (E_RNA) where: Base-Base interactions energy: -292.243 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.616 local terms energy: -124.433787 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -143.778084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.778084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.778084 (E_RNA) where: Base-Base interactions energy: -62.817 where: short stacking energy: -50.166 Base-Backbone interact. energy: 0.385 local terms energy: -81.345863 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -3.364 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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -608.354669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.354669 (E_RNA) where: Base-Base interactions energy: -445.916 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.046 local terms energy: -162.392556 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -612.332304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.332304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.332304 (E_RNA) where: Base-Base interactions energy: -443.122 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.003 local terms energy: -169.207696 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -23.405 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -601.103120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.103120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103120 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.006 local terms energy: -165.130013 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -582.168154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.168154 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.317 local terms energy: -154.961413 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -556.212413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.212413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.212413 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -153.738 Base-Backbone interact. energy: 0.310 local terms energy: -146.038741 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -568.474033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.474033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474033 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.341 local terms energy: -147.493913 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -565.262879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.262879 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.253 local terms energy: -135.837958 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -43.977 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -551.181291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.181291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.181291 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.000 local terms energy: -143.749227 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -18.538 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -423.157049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.157049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.157049 (E_RNA) where: Base-Base interactions energy: -299.713 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.255 local terms energy: -123.189698 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -136.902811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.902811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.902811 (E_RNA) where: Base-Base interactions energy: -50.579 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.188 local terms energy: -86.136402 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -5.614 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -595.010885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010885 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.006 local terms energy: -161.534087 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -600.606714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.606714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.606714 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.003 local terms energy: -165.859864 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -594.944944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944944 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.001 local terms energy: -163.826781 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -583.439970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.439970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439970 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.422 local terms energy: -159.107967 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -582.012680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.012680 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.003 local terms energy: -148.746125 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -557.853441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.853441 (E_RNA) where: Base-Base interactions energy: -411.288 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.398 local terms energy: -146.166995 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -45.361 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -560.511553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.511553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511553 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.002 local terms energy: -150.802638 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -547.841241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.841241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841241 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.000 local terms energy: -148.833657 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -414.839265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.839265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.839265 (E_RNA) where: Base-Base interactions energy: -290.909 where: short stacking energy: -112.531 Base-Backbone interact. energy: 0.158 local terms energy: -124.088169 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -143.778300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.778300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.778300 (E_RNA) where: Base-Base interactions energy: -58.997 where: short stacking energy: -44.398 Base-Backbone interact. energy: -0.345 local terms energy: -84.436487 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -3.835 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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -614.765390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.765390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.765390 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -181.485 Base-Backbone interact. energy: -0.340 local terms energy: -169.304447 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -51.205 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -601.547657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.547657 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.000 local terms energy: -165.695965 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -584.975925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.975925 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.138 local terms energy: -153.365953 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -582.232914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232914 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.008 local terms energy: -158.666808 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -19.140 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -583.118527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.118527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118527 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.005 local terms energy: -154.720833 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -556.963909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.963909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.963909 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.001 local terms energy: -149.916945 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.991 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: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -554.428284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.428284 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.132 local terms energy: -143.526531 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -544.789134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.789134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789134 (E_RNA) where: Base-Base interactions energy: -400.649 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.093 local terms energy: -144.047508 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.502 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -420.651447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.651447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.651447 (E_RNA) where: Base-Base interactions energy: -299.997 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.197 local terms energy: -120.457220 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -28.186 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -154.791944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.791944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.791944 (E_RNA) where: Base-Base interactions energy: -84.268 where: short stacking energy: -43.919 Base-Backbone interact. energy: -0.792 local terms energy: -69.731527 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: 8.462 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.991487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.991487 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.003 local terms energy: -162.953453 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.489 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -605.703769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.703769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.703769 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -179.363 Base-Backbone interact. energy: -0.218 local terms energy: -162.444138 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.216 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: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -599.909358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.909358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.909358 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.003 local terms energy: -153.386433 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -590.161661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.161661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161661 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.319 local terms energy: -151.688531 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -572.755555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.755555 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.602 local terms energy: -151.330346 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -46.832 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -561.464583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464583 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.147 local terms energy: -138.641379 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -18.390 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: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -561.380294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.380294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.380294 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.864 local terms energy: -149.220186 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -540.496544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.496544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.496544 (E_RNA) where: Base-Base interactions energy: -401.571 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.042 local terms energy: -138.883285 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -42.354 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -413.249061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.249061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.249061 (E_RNA) where: Base-Base interactions energy: -296.354 where: short stacking energy: -120.863 Base-Backbone interact. energy: -1.040 local terms energy: -115.855437 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -142.032557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.032557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.032557 (E_RNA) where: Base-Base interactions energy: -70.395 where: short stacking energy: -43.791 Base-Backbone interact. energy: -0.421 local terms energy: -71.216823 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: 5.045 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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -602.547044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.547044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547044 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.521 local terms energy: -162.422930 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.812 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: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -593.277756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.277756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277756 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.731 local terms energy: -159.616149 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -599.387921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.387921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387921 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.436 local terms energy: -160.113422 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -583.144536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144536 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.002 local terms energy: -164.403653 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -565.317811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317811 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.563 local terms energy: -150.879820 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -576.691624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691624 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.219 local terms energy: -158.477649 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.728 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -553.127010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.127010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.127010 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.372 local terms energy: -149.225061 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -548.481417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.481417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.481417 (E_RNA) where: Base-Base interactions energy: -404.510 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.016 local terms energy: -144.430609 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -25.430 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: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -410.567175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.567175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.567175 (E_RNA) where: Base-Base interactions energy: -284.228 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.683 local terms energy: -125.656162 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -130.704031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.704031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.704031 (E_RNA) where: Base-Base interactions energy: -43.001 where: short stacking energy: -32.128 Base-Backbone interact. energy: -0.331 local terms energy: -87.372358 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: 7.127 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: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.044032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.044032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.044032 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.000 local terms energy: -167.586724 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -602.925424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.925424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925424 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -178.630 Base-Backbone interact. energy: -0.001 local terms energy: -169.965870 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -587.657026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.657026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.657026 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.000 local terms energy: -161.822304 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -577.164157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.164157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164157 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.051 local terms energy: -151.104955 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -570.833890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.833890 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.005 local terms energy: -149.878111 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -46.173 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -555.691017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691017 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.160 local terms energy: -144.812181 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -37.805 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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -556.071810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.071810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071810 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.358 local terms energy: -140.057963 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -549.167853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.167853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.167853 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -155.701 Base-Backbone interact. energy: 2.659 local terms energy: -141.724664 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -405.199726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.199726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.199726 (E_RNA) where: Base-Base interactions energy: -288.981 where: short stacking energy: -122.243 Base-Backbone interact. energy: 1.359 local terms energy: -117.578318 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -26.155 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: 223 Temperature: 1.350000 Total energy: -130.666247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.666247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.666247 (E_RNA) where: Base-Base interactions energy: -44.088 where: short stacking energy: -43.946 Base-Backbone interact. energy: 3.721 local terms energy: -90.298983 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: 3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -600.557526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.557526 (E_RNA) where: Base-Base interactions energy: -449.135 where: short stacking energy: -173.606 Base-Backbone interact. energy: 0.061 local terms energy: -151.483498 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -26.628 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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -597.336279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.336279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336279 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.003 local terms energy: -161.982040 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.551 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: 224 Temperature: 1.000000 Total energy: -596.389021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.389021 (E_RNA) where: Base-Base interactions energy: -442.517 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.137 local terms energy: -153.735771 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.089 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -582.031948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.031948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031948 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.215 local terms energy: -148.953868 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.353 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -574.468366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468366 (E_RNA) where: Base-Base interactions energy: -426.042 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.458 local terms energy: -147.968361 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.338 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: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -569.953712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953712 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.114 local terms energy: -146.147525 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -567.407757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407757 (E_RNA) where: Base-Base interactions energy: -419.023 where: short stacking energy: -162.102 Base-Backbone interact. energy: 0.532 local terms energy: -150.840213 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -540.964621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964621 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -152.631 Base-Backbone interact. energy: 0.997 local terms energy: -140.979990 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.072 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: 224 Temperature: 1.300000 Total energy: -415.580379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.580379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.580379 (E_RNA) where: Base-Base interactions energy: -287.722 where: short stacking energy: -131.365 Base-Backbone interact. energy: -0.258 local terms energy: -127.600791 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -154.024593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.024593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.024593 (E_RNA) where: Base-Base interactions energy: -68.588 where: short stacking energy: -42.279 Base-Backbone interact. energy: 0.577 local terms energy: -86.013078 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: 5.713 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: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -611.712688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.712688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.712688 (E_RNA) where: Base-Base interactions energy: -444.249 where: short stacking energy: -178.352 Base-Backbone interact. energy: -0.616 local terms energy: -166.847725 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.207 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: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -594.199996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.199996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.199996 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.635 local terms energy: -152.290865 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -591.998445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.998445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998445 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.006 local terms energy: -162.452371 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -583.554508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.554508 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.002 local terms energy: -151.365698 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -46.870 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -583.179747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.179747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179747 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.786 local terms energy: -160.727482 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -44.126 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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -552.515240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.515240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.515240 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.285 local terms energy: -134.053327 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -550.934728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.934728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934728 (E_RNA) where: Base-Base interactions energy: -409.556 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.076 local terms energy: -144.256654 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -518.064921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.064921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.064921 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.611 local terms energy: -134.177447 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -407.454035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.454035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.454035 (E_RNA) where: Base-Base interactions energy: -290.046 where: short stacking energy: -117.910 Base-Backbone interact. energy: -0.240 local terms energy: -117.167546 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -164.544924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.544924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.544924 (E_RNA) where: Base-Base interactions energy: -86.661 where: short stacking energy: -39.277 Base-Backbone interact. energy: 1.591 local terms energy: -79.475021 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -12.143 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: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -614.717415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.717415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.717415 (E_RNA) where: Base-Base interactions energy: -450.068 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.045 local terms energy: -164.604360 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -593.126067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.126067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126067 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.239 local terms energy: -160.882539 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -27.192 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: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -591.219070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.219070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219070 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -177.869 Base-Backbone interact. energy: -0.001 local terms energy: -152.564730 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -578.031743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.031743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031743 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.001 local terms energy: -139.460168 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -19.706 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -575.271915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271915 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.333 local terms energy: -147.531071 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.195 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -559.833856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.833856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.833856 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.020 local terms energy: -146.419665 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -17.661 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -553.338020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.338020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.338020 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.149 local terms energy: -135.094676 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -20.499 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: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -535.009538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.009538 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -157.159 Base-Backbone interact. energy: 0.044 local terms energy: -133.767223 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -407.553413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.553413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.553413 (E_RNA) where: Base-Base interactions energy: -298.327 where: short stacking energy: -120.954 Base-Backbone interact. energy: -0.433 local terms energy: -108.793877 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -29.543 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -203.743486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.743486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.743486 (E_RNA) where: Base-Base interactions energy: -119.348 where: short stacking energy: -54.784 Base-Backbone interact. energy: -0.765 local terms energy: -87.084985 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -608.607144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.607144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.607144 (E_RNA) where: Base-Base interactions energy: -445.356 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.279 local terms energy: -162.971696 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -591.566631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.566631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.566631 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -176.544 Base-Backbone interact. energy: -0.010 local terms energy: -155.029862 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -595.224459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224459 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -168.252 Base-Backbone interact. energy: -1.093 local terms energy: -162.063093 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -18.895 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -581.703904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.703904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703904 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -170.150 Base-Backbone interact. energy: 1.899 local terms energy: -149.017490 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -577.575242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.575242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575242 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.153 local terms energy: -163.002203 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -557.877040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.877040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877040 (E_RNA) where: Base-Base interactions energy: -415.708 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.074 local terms energy: -142.095011 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -561.928935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928935 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.002 local terms energy: -141.850170 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -516.370146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.370146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.370146 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -145.570 Base-Backbone interact. energy: -1.139 local terms energy: -140.698746 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -42.321 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -393.538025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.538025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.538025 (E_RNA) where: Base-Base interactions energy: -276.880 where: short stacking energy: -109.350 Base-Backbone interact. energy: -0.524 local terms energy: -116.134491 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -24.431 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: 227 Temperature: 1.350000 Total energy: -203.150092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.150092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.150092 (E_RNA) where: Base-Base interactions energy: -102.694 where: short stacking energy: -61.721 Base-Backbone interact. energy: -0.004 local terms energy: -100.452312 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -599.268452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.268452 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.558 local terms energy: -167.165688 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -27.010 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -586.444524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.444524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.444524 (E_RNA) where: Base-Base interactions energy: -428.067 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.042 local terms energy: -158.335769 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -585.480894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.480894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.480894 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.171 local terms energy: -160.524194 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -25.752 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -600.637831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.637831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637831 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.686099 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.621 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -585.514747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.514747 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.276 local terms energy: -157.192433 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.373 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: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -560.293824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.293824 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -159.352 Base-Backbone interact. energy: -1.073 local terms energy: -148.865152 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -563.844352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844352 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.001 local terms energy: -148.738590 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -536.622597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.622597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.622597 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.244 local terms energy: -130.300202 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -411.897220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.897220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.897220 (E_RNA) where: Base-Base interactions energy: -287.120 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.126 local terms energy: -124.651514 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -225.625410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.625410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.625410 (E_RNA) where: Base-Base interactions energy: -130.987 where: short stacking energy: -72.571 Base-Backbone interact. energy: 1.084 local terms energy: -95.722073 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -10.924 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -609.192617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.192617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.192617 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -175.021 Base-Backbone interact. energy: -0.005 local terms energy: -166.211784 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -590.541518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541518 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -173.969 Base-Backbone interact. energy: 0.205 local terms energy: -158.641009 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -589.782966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.782966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.782966 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.001 local terms energy: -154.909900 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.681 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -574.277989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277989 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.034 local terms energy: -147.062440 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -576.224901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.224901 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.006 local terms energy: -154.717172 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.104 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -569.895244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895244 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.110 local terms energy: -149.425691 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -552.214000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.214000 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.004 local terms energy: -141.750031 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -20.340 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: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -540.145845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.145845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.145845 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.244 local terms energy: -141.700189 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -402.034398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.034398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.034398 (E_RNA) where: Base-Base interactions energy: -271.881 where: short stacking energy: -110.482 Base-Backbone interact. energy: -0.570 local terms energy: -129.583058 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -31.280 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -201.787308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.787308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.787308 (E_RNA) where: Base-Base interactions energy: -109.735 where: short stacking energy: -59.225 Base-Backbone interact. energy: 0.798 local terms energy: -92.850588 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -7.497 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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -606.029239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.029239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.029239 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.003 local terms energy: -164.192798 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -603.493875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493875 (E_RNA) where: Base-Base interactions energy: -449.859 where: short stacking energy: -182.898 Base-Backbone interact. energy: -0.166 local terms energy: -153.469074 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -22.680 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -600.286425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.286425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.286425 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -173.776 Base-Backbone interact. energy: -0.217 local terms energy: -161.328018 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -586.078547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.078547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078547 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.157 local terms energy: -155.055762 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.121 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -576.804204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.804204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.804204 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.600 local terms energy: -152.385514 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -574.164758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.164758 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.006 local terms energy: -159.065816 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -20.861 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: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -559.403809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.403809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403809 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.159 local terms energy: -143.196883 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -538.811810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.811810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811810 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.014 local terms energy: -141.783384 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -413.715352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.715352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.715352 (E_RNA) where: Base-Base interactions energy: -304.121 where: short stacking energy: -130.581 Base-Backbone interact. energy: -0.276 local terms energy: -109.317554 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -32.028 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -225.298891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.298891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.298891 (E_RNA) where: Base-Base interactions energy: -150.103 where: short stacking energy: -63.624 Base-Backbone interact. energy: 1.650 local terms energy: -76.845858 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -616.543558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.543558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.543558 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -176.062 Base-Backbone interact. energy: 0.012 local terms energy: -170.172473 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -592.385570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.385570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.385570 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.006 local terms energy: -156.362624 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -45.690 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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -595.615617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.615617 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -176.192 Base-Backbone interact. energy: -0.015 local terms energy: -155.754062 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -582.665833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665833 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.008 local terms energy: -154.341332 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -572.257305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.257305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.257305 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.750 local terms energy: -153.813474 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -20.153 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: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -568.127357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.127357 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.044 local terms energy: -155.366915 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -546.246053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.246053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.246053 (E_RNA) where: Base-Base interactions energy: -397.007 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.465 local terms energy: -148.773531 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -568.766448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.766448 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -174.025 Base-Backbone interact. energy: 0.182 local terms energy: -154.792910 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.332 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: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -407.183064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.183064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.183064 (E_RNA) where: Base-Base interactions energy: -297.860 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.091 local terms energy: -109.232261 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -22.814 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -230.904627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.904627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.904627 (E_RNA) where: Base-Base interactions energy: -146.661 where: short stacking energy: -72.112 Base-Backbone interact. energy: -0.247 local terms energy: -83.996356 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -3.642 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -615.308003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.308003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.308003 (E_RNA) where: Base-Base interactions energy: -453.443 where: short stacking energy: -183.921 Base-Backbone interact. energy: -0.005 local terms energy: -161.860665 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.978 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -609.243562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.243562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.243562 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.000 local terms energy: -165.310785 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -25.225 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -582.870166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870166 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.001 local terms energy: -152.084494 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.664 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: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -583.524889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.524889 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.004 local terms energy: -159.262437 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.463 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: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -576.435951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435951 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.015 local terms energy: -145.286415 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -573.127211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.127211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127211 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.002 local terms energy: -146.266645 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -51.044 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: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -564.758126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.758126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.758126 (E_RNA) where: Base-Base interactions energy: -415.695 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.167 local terms energy: -148.895695 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -544.945469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.945469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.945469 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -163.174 Base-Backbone interact. energy: 0.992 local terms energy: -128.318189 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -402.994584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.994584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.994584 (E_RNA) where: Base-Base interactions energy: -286.358 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.811 local terms energy: -115.825641 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -28.308 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -203.575265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.575265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.575265 (E_RNA) where: Base-Base interactions energy: -115.067 where: short stacking energy: -55.117 Base-Backbone interact. energy: -0.212 local terms energy: -88.296065 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -613.948128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.948128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.948128 (E_RNA) where: Base-Base interactions energy: -447.098 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.002 local terms energy: -167.096244 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -26.086 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: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -599.102537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102537 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -176.836 Base-Backbone interact. energy: -0.128 local terms energy: -159.755075 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.439 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -589.757939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.757939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.757939 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.001 local terms energy: -157.380497 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -47.155 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -589.603092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.603092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.603092 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.575 local terms energy: -157.023399 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -20.834 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: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -582.832320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832320 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.222 local terms energy: -150.401542 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -559.682288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.682288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.682288 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.027 local terms energy: -140.722404 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -553.183503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.183503 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.006 local terms energy: -142.205101 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -555.506756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.506756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.506756 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.002 local terms energy: -148.469788 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.304 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -392.133895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.133895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.133895 (E_RNA) where: Base-Base interactions energy: -286.330 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.449 local terms energy: -105.355026 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -210.360681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.360681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.360681 (E_RNA) where: Base-Base interactions energy: -108.996 where: short stacking energy: -59.632 Base-Backbone interact. energy: -0.110 local terms energy: -101.254586 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -608.060577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.060577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.060577 (E_RNA) where: Base-Base interactions energy: -446.751 where: short stacking energy: -180.897 Base-Backbone interact. energy: -0.125 local terms energy: -162.027001 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -600.787180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.787180 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -176.131 Base-Backbone interact. energy: -0.000 local terms energy: -163.683434 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -589.802496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.802496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.802496 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.163 local terms energy: -165.360863 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -27.633 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: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -584.872857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872857 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -167.589 Base-Backbone interact. energy: 2.913 local terms energy: -150.563914 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.583 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -571.222311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222311 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -167.123 Base-Backbone interact. energy: -1.045 local terms energy: -142.596605 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -569.091737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.091737 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.315 local terms energy: -147.433019 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -574.133555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.133555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133555 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.575 local terms energy: -146.775641 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -16.891 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -558.741203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741203 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.041 local terms energy: -138.218862 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -402.245419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.245419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.245419 (E_RNA) where: Base-Base interactions energy: -295.523 where: short stacking energy: -115.238 Base-Backbone interact. energy: -0.510 local terms energy: -106.212723 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -213.557773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.557773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.557773 (E_RNA) where: Base-Base interactions energy: -115.367 where: short stacking energy: -66.208 Base-Backbone interact. energy: -1.039 local terms energy: -97.152174 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -616.862142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.862142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.862142 (E_RNA) where: Base-Base interactions energy: -453.117 where: short stacking energy: -182.033 Base-Backbone interact. energy: -0.001 local terms energy: -164.747480 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.872 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: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -598.594279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594279 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.090 local terms energy: -161.909730 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.550 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: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -584.488878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.488878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488878 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.015 local terms energy: -161.339269 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.978 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: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -586.765724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765724 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.009 local terms energy: -160.265826 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -47.761 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -575.116401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.116401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.116401 (E_RNA) where: Base-Base interactions energy: -433.487 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.136 local terms energy: -141.493668 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -46.297 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: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -564.671631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.671631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671631 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.577 local terms energy: -146.234570 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -17.153 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: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -562.439120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.439120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.439120 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.013 local terms energy: -147.175501 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -558.675922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.675922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675922 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.013 local terms energy: -141.399833 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -45.482 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: 235 Temperature: 1.300000 Total energy: -397.661060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.661060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.661060 (E_RNA) where: Base-Base interactions energy: -269.752 where: short stacking energy: -113.561 Base-Backbone interact. energy: -1.112 local terms energy: -126.797501 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -193.211869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.211869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.211869 (E_RNA) where: Base-Base interactions energy: -97.131 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.256 local terms energy: -95.824556 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -603.158618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.158618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.158618 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -175.526 Base-Backbone interact. energy: -0.209 local terms energy: -165.407075 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.221 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: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -598.665127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.665127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.665127 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.449 local terms energy: -165.245870 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -585.069212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069212 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.002 local terms energy: -152.691287 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -44.760 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -585.543138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.543138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.543138 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.005 local terms energy: -154.705754 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.315 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: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -572.101881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.101881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.101881 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.006 local terms energy: -158.693975 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -575.763979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.763979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763979 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.001 local terms energy: -145.149232 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -554.598809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.598809 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.146 local terms energy: -140.646548 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -556.470945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470945 (E_RNA) where: Base-Base interactions energy: -411.052 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.012 local terms energy: -145.406810 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -46.529 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: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -393.465015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.465015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.465015 (E_RNA) where: Base-Base interactions energy: -279.260 where: short stacking energy: -123.239 Base-Backbone interact. energy: -0.919 local terms energy: -113.285902 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -30.363 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: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -239.816530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.816530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.816530 (E_RNA) where: Base-Base interactions energy: -134.915 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.413 local terms energy: -104.488571 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -592.393433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.393433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.393433 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.020 local terms energy: -161.985541 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -602.409516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.409516 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.290 local terms energy: -163.405908 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -46.463 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -582.678181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.678181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.678181 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.273 local terms energy: -145.785961 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.237 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -584.169467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.169467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169467 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.001 local terms energy: -159.507820 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -569.068264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.068264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.068264 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.540 local terms energy: -148.490326 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -565.624878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624878 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.809 local terms energy: -150.497294 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.416 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: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -567.075507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.075507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075507 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.043 local terms energy: -148.787775 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -548.742341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.742341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.742341 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.008 local terms energy: -139.996165 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -18.483 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: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -404.262150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.262150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.262150 (E_RNA) where: Base-Base interactions energy: -292.018 where: short stacking energy: -120.843 Base-Backbone interact. energy: -0.023 local terms energy: -112.221718 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -207.592663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.592663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.592663 (E_RNA) where: Base-Base interactions energy: -116.437 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.986 local terms energy: -90.169246 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -591.326830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.326830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326830 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.015 local terms energy: -148.747824 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.518 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: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -595.106577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.106577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106577 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -171.874 Base-Backbone interact. energy: -1.587 local terms energy: -149.978963 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -598.008873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.008873 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.000 local terms energy: -157.718769 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -26.422 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: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -590.944108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.944108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.944108 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.001 local terms energy: -165.039746 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -572.088624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.088624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088624 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.025 local terms energy: -149.407684 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -579.522746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.522746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522746 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.289 local terms energy: -149.169345 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.201 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -560.699402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699402 (E_RNA) where: Base-Base interactions energy: -406.171 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.009 local terms energy: -155.167338 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -549.938987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.938987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.938987 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.487 local terms energy: -135.166568 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -366.043073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.043073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.043073 (E_RNA) where: Base-Base interactions energy: -246.624 where: short stacking energy: -97.364 Base-Backbone interact. energy: -1.360 local terms energy: -118.058180 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -22.693 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -208.038594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.038594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.038594 (E_RNA) where: Base-Base interactions energy: -119.079 where: short stacking energy: -56.891 Base-Backbone interact. energy: -1.648 local terms energy: -87.311404 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.202021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202021 (E_RNA) where: Base-Base interactions energy: -446.045 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.468 local terms energy: -157.972580 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.638 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: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -598.514118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.514118 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -174.897 Base-Backbone interact. energy: -0.083 local terms energy: -164.715707 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -27.134 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: 239 Temperature: 1.000000 Total energy: -584.877741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.877741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.877741 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.004 local terms energy: -147.186545 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -590.795311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.795311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795311 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.157 local terms energy: -156.488956 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -598.988120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.988120 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.125 local terms energy: -165.379490 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -570.499006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499006 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.013 local terms energy: -156.603161 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -562.157888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.157888 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.123 local terms energy: -151.984270 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -549.984574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.984574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984574 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -159.890 Base-Backbone interact. energy: 0.717 local terms energy: -142.721086 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -42.895 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -383.229844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.229844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.229844 (E_RNA) where: Base-Base interactions energy: -273.814 where: short stacking energy: -114.724 Base-Backbone interact. energy: -0.567 local terms energy: -108.849076 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -25.211 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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -208.377647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.377647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.377647 (E_RNA) where: Base-Base interactions energy: -107.191 where: short stacking energy: -54.453 Base-Backbone interact. energy: -0.368 local terms energy: -100.819164 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.777824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.777824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777824 (E_RNA) where: Base-Base interactions energy: -449.079 where: short stacking energy: -178.068 Base-Backbone interact. energy: -0.120 local terms energy: -162.375087 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -605.594669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.594669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.594669 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -175.907 Base-Backbone interact. energy: -0.336 local terms energy: -167.941557 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -586.648606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.648606 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.282 local terms energy: -155.358375 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.405 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: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -585.640786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640786 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.199 local terms energy: -162.227816 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -565.131745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.131745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.131745 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.042 local terms energy: -138.914495 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.208 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: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -562.877447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.877447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877447 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.022 local terms energy: -149.857219 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -561.254935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254935 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.328 local terms energy: -148.311779 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -46.004 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: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -550.859735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.859735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859735 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.321 local terms energy: -138.546380 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -355.895334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.895334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.895334 (E_RNA) where: Base-Base interactions energy: -252.399 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.287 local terms energy: -103.209084 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -17.614 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -204.587768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.587768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.587768 (E_RNA) where: Base-Base interactions energy: -112.314 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.212 local terms energy: -93.016944 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -612.181743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.181743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.181743 (E_RNA) where: Base-Base interactions energy: -449.341 where: short stacking energy: -185.312 Base-Backbone interact. energy: -0.122 local terms energy: -163.704747 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -599.712294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.712294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.712294 (E_RNA) where: Base-Base interactions energy: -442.100 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.041 local terms energy: -157.571436 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.774 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: 241 Temperature: 1.000000 Total energy: -583.057914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057914 (E_RNA) where: Base-Base interactions energy: -434.749 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.172 local terms energy: -149.379758 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -44.793 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -580.781374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781374 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.001 local terms energy: -150.539903 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -23.128 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -576.262943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.262943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262943 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -163.411 Base-Backbone interact. energy: -1.504 local terms energy: -153.409962 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -21.126 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: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -573.005487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005487 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.002 local terms energy: -156.491947 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.032 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -559.564651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.564651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.564651 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.080 local terms energy: -148.050509 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -44.847 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -545.814161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814161 (E_RNA) where: Base-Base interactions energy: -408.945 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.447 local terms energy: -136.422082 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -19.266 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -376.624023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.624023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.624023 (E_RNA) where: Base-Base interactions energy: -261.277 where: short stacking energy: -108.561 Base-Backbone interact. energy: 0.543 local terms energy: -115.890249 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -24.123 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -204.118364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.118364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.118364 (E_RNA) where: Base-Base interactions energy: -110.689 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.107 local terms energy: -93.322774 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -608.937177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.937177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.937177 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.000 local terms energy: -168.705478 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.250 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: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -595.937475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937475 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.582 local terms energy: -159.475256 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -581.651059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.651059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651059 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.199 local terms energy: -153.996217 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -581.355406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.355406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355406 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.576 local terms energy: -153.533086 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.008 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -578.679850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679850 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.006 local terms energy: -144.541738 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -565.754558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.754558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754558 (E_RNA) where: Base-Base interactions energy: -407.008 where: short stacking energy: -165.503 Base-Backbone interact. energy: -1.081 local terms energy: -157.666071 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -564.631413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.631413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631413 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.063 local terms energy: -148.677268 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -547.373586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373586 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.007 local terms energy: -146.814295 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -349.196459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.196459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.196459 (E_RNA) where: Base-Base interactions energy: -235.328 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.147 local terms energy: -113.721414 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -200.420619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.420619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.420619 (E_RNA) where: Base-Base interactions energy: -98.327 where: short stacking energy: -63.354 Base-Backbone interact. energy: -2.033 local terms energy: -100.060611 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.218370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.218370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.218370 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -177.018 Base-Backbone interact. energy: -0.000 local terms energy: -165.582341 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -599.966623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.966623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.966623 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.001 local terms energy: -164.785661 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -23.760 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -595.066250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.066250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066250 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -170.335 Base-Backbone interact. energy: -1.063 local terms energy: -158.281443 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -52.225 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -578.834069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834069 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.007 local terms energy: -157.093074 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -573.620717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.620717 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -178.439 Base-Backbone interact. energy: -0.158 local terms energy: -138.331213 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -551.664964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.664964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664964 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.011 local terms energy: -135.191712 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -550.450792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.450792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450792 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -158.563 Base-Backbone interact. energy: 1.157 local terms energy: -150.357419 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -557.755570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.755570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.755570 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.165 local terms energy: -143.923573 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -347.938570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.938570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.938570 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.074 local terms energy: -104.311630 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -201.029964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.029964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.029964 (E_RNA) where: Base-Base interactions energy: -102.761 where: short stacking energy: -62.251 Base-Backbone interact. energy: -0.040 local terms energy: -98.228972 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -597.146130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146130 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.002 local terms energy: -160.345748 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -591.721146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.721146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.721146 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.045 local terms energy: -157.640696 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -594.057386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.057386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057386 (E_RNA) where: Base-Base interactions energy: -438.185 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.245 local terms energy: -156.825044 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -589.056314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.056314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.056314 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.001 local terms energy: -157.246299 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -573.328431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328431 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.006 local terms energy: -148.241917 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -561.381000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.381000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381000 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.102 local terms energy: -145.675241 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -549.095359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.095359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.095359 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -160.797 Base-Backbone interact. energy: 0.430 local terms energy: -139.490585 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -571.422662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.422662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.422662 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.015 local terms energy: -155.464621 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.246 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -376.834757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.834757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.834757 (E_RNA) where: Base-Base interactions energy: -269.129 where: short stacking energy: -109.626 Base-Backbone interact. energy: -1.022 local terms energy: -106.683860 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -24.920 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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -208.304910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.304910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.304910 (E_RNA) where: Base-Base interactions energy: -109.516 where: short stacking energy: -69.376 Base-Backbone interact. energy: 2.532 local terms energy: -101.320780 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.812520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.812520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812520 (E_RNA) where: Base-Base interactions energy: -442.270 where: short stacking energy: -177.365 Base-Backbone interact. energy: -0.003 local terms energy: -165.538750 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -590.774325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.774325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.774325 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.014 local terms energy: -164.651989 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -22.682 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: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -582.237662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.237662 (E_RNA) where: Base-Base interactions energy: -435.209 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.671 local terms energy: -146.356758 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -43.551 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -596.050052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050052 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.002 local terms energy: -161.310498 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.994 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -582.957690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.957690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.957690 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.696 local terms energy: -153.843769 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -23.994 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -560.664869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.664869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664869 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.963 local terms energy: -139.127351 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -553.536576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.536576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.536576 (E_RNA) where: Base-Base interactions energy: -408.790 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.013 local terms energy: -144.733891 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.895 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: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -549.959736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.959736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.959736 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.215 local terms energy: -131.696687 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.504 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -412.490739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.490739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.490739 (E_RNA) where: Base-Base interactions energy: -285.581 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.718 local terms energy: -126.192138 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -15.048 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: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -158.971618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.971618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.971618 (E_RNA) where: Base-Base interactions energy: -80.155 where: short stacking energy: -46.729 Base-Backbone interact. energy: -1.185 local terms energy: -79.042902 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: 2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -607.954331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.954331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.954331 (E_RNA) where: Base-Base interactions energy: -442.841 where: short stacking energy: -176.071 Base-Backbone interact. energy: -0.240 local terms energy: -164.873589 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -593.712872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.712872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.712872 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -176.102 Base-Backbone interact. energy: -0.013 local terms energy: -157.500334 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -590.872729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.872729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.872729 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.413 local terms energy: -155.708229 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -585.990987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990987 (E_RNA) where: Base-Base interactions energy: -431.252 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.112 local terms energy: -154.626694 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -28.928 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -575.799181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.799181 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.015 local terms energy: -146.760502 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -564.666330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.666330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.666330 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.145 local terms energy: -147.548505 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.270 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -562.573304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573304 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -165.813 Base-Backbone interact. energy: 0.674 local terms energy: -146.019887 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -47.116 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: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -543.902509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.902509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.902509 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.005 local terms energy: -146.555824 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -43.577 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -401.081338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.081338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.081338 (E_RNA) where: Base-Base interactions energy: -281.729 where: short stacking energy: -116.318 Base-Backbone interact. energy: -0.238 local terms energy: -119.114341 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -22.755 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -135.598351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.598351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.598351 (E_RNA) where: Base-Base interactions energy: -58.091 where: short stacking energy: -52.530 Base-Backbone interact. energy: -0.301 local terms energy: -80.010820 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -603.628173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.628173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.628173 (E_RNA) where: Base-Base interactions energy: -443.598 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.240 local terms energy: -159.789867 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.220 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -593.248554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.248554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248554 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.377 local terms energy: -168.599336 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -584.101020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.101020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.101020 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.007 local terms energy: -151.404253 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -21.251 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: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -585.754312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.754312 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -172.683 Base-Backbone interact. energy: -0.642 local terms energy: -150.576919 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.715 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -583.957522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957522 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.159 local terms energy: -155.996757 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.627 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -570.820473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.820473 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -175.968 Base-Backbone interact. energy: -0.007 local terms energy: -135.521337 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.510 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -559.531748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.531748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.531748 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.552 local terms energy: -145.604616 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -541.889951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.889951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889951 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.628 local terms energy: -129.880453 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -385.480679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.480679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.480679 (E_RNA) where: Base-Base interactions energy: -276.300 where: short stacking energy: -106.059 Base-Backbone interact. energy: 1.088 local terms energy: -110.268951 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -19.699 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -186.411947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.411947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.411947 (E_RNA) where: Base-Base interactions energy: -90.774 where: short stacking energy: -61.121 Base-Backbone interact. energy: 0.219 local terms energy: -95.857136 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -605.101314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101314 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.001 local terms energy: -157.924089 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -605.431523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.431523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.431523 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.296 local terms energy: -161.807491 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -592.509732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.509732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509732 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.413 local terms energy: -164.413187 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -576.367140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.367140 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.012 local terms energy: -152.644532 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.629 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -569.815574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.815574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815574 (E_RNA) where: Base-Base interactions energy: -411.332 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.735 local terms energy: -157.748385 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -580.489113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.489113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.489113 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -165.561 Base-Backbone interact. energy: 0.268 local terms energy: -158.628751 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -555.557915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.557915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.557915 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.002 local terms energy: -136.711485 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -47.142 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: 248 Temperature: 1.250000 Total energy: -548.623667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.623667 (E_RNA) where: Base-Base interactions energy: -407.940 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.002 local terms energy: -140.681567 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -178.033005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.033005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.033005 (E_RNA) where: Base-Base interactions energy: -96.935 where: short stacking energy: -54.595 Base-Backbone interact. energy: -0.800 local terms energy: -80.297833 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -388.274732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.274732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.274732 (E_RNA) where: Base-Base interactions energy: -275.151 where: short stacking energy: -113.471 Base-Backbone interact. energy: -0.334 local terms energy: -112.789834 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -604.531255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.531255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531255 (E_RNA) where: Base-Base interactions energy: -439.161 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.042 local terms energy: -165.327917 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.077 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -596.507131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.507131 (E_RNA) where: Base-Base interactions energy: -439.363 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.342 local terms energy: -156.801994 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -604.648812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648812 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -178.357 Base-Backbone interact. energy: -0.629 local terms energy: -166.433232 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -594.016145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016145 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.001 local terms energy: -156.384553 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.586 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: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -573.094607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094607 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.001 local terms energy: -155.441645 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -562.858753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.858753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.858753 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.016 local terms energy: -149.785463 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -543.931885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.931885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.931885 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -154.588 Base-Backbone interact. energy: 1.105 local terms energy: -133.585480 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -558.012415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.012415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.012415 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.319 local terms energy: -139.361447 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -46.215 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: 249 Temperature: 1.300000 Total energy: -150.090676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.090676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.090676 (E_RNA) where: Base-Base interactions energy: -62.327 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.774 local terms energy: -86.989756 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: 1.198 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -363.638687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.638687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.638687 (E_RNA) where: Base-Base interactions energy: -266.395 where: short stacking energy: -113.842 Base-Backbone interact. energy: 0.661 local terms energy: -97.908227 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -599.345688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.345688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345688 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -176.577 Base-Backbone interact. energy: -0.597 local terms energy: -160.197459 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -591.559046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.559046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.559046 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.000 local terms energy: -160.874556 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.818 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: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -598.564714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.564714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.564714 (E_RNA) where: Base-Base interactions energy: -440.336 where: short stacking energy: -174.173 Base-Backbone interact. energy: -0.048 local terms energy: -158.180696 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.830 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: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -581.668597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668597 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.064 local terms energy: -159.153552 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -566.744228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.744228 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.014 local terms energy: -144.351748 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.454 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: 250 Temperature: 1.150000 Total energy: -565.476508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.476508 (E_RNA) where: Base-Base interactions energy: -419.934 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.296 local terms energy: -145.246486 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -554.355532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355532 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.159 local terms energy: -155.503677 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -45.873 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -540.566737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.566737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.566737 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.118 local terms energy: -137.546517 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -43.529 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -363.485950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.485950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.485950 (E_RNA) where: Base-Base interactions energy: -256.116 where: short stacking energy: -103.665 Base-Backbone interact. energy: -0.414 local terms energy: -106.956032 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -160.254742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.254742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.254742 (E_RNA) where: Base-Base interactions energy: -78.155 where: short stacking energy: -62.287 Base-Backbone interact. energy: -0.475 local terms energy: -81.850342 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: 1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -609.591788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.591788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.591788 (E_RNA) where: Base-Base interactions energy: -451.974 where: short stacking energy: -182.398 Base-Backbone interact. energy: -0.001 local terms energy: -157.616653 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -51.610 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -600.333641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.333641 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -176.447 Base-Backbone interact. energy: -0.239 local terms energy: -160.708450 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.864 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -596.279019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.279019 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.004 local terms energy: -152.662791 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -23.342 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: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -576.098489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.098489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098489 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.003 local terms energy: -149.666136 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -573.987272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987272 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.300 local terms energy: -160.794319 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.890 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -566.063274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.063274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.063274 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.004 local terms energy: -155.708813 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -572.957605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957605 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.002 local terms energy: -153.546215 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -557.569635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569635 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.009 local terms energy: -142.969030 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -395.750482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.750482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.750482 (E_RNA) where: Base-Base interactions energy: -276.155 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.037 local terms energy: -119.558766 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -24.347 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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -135.406601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.406601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.406601 (E_RNA) where: Base-Base interactions energy: -59.804 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.815 local terms energy: -74.786739 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: 3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -608.755525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.755525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.755525 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.123 local terms energy: -167.522565 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -597.008261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.008261 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.659 local terms energy: -162.087607 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.726 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -580.501233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501233 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.127 local terms energy: -155.665401 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.010 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: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -588.869207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.869207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869207 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.590 local terms energy: -158.821004 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -587.573724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.573724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573724 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.000 local terms energy: -161.397903 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -544.601124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.601124 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.256 local terms energy: -132.028559 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -556.681092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.681092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.681092 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.897 local terms energy: -142.229057 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -43.692 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -546.394428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.394428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.394428 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.280 local terms energy: -143.025140 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -42.935 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: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -422.050161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.050161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.050161 (E_RNA) where: Base-Base interactions energy: -308.897 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.078 local terms energy: -113.075246 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -26.979 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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -148.973783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.973783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.973783 (E_RNA) where: Base-Base interactions energy: -70.218 where: short stacking energy: -62.024 Base-Backbone interact. energy: -0.322 local terms energy: -79.535722 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -612.021918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.021918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.021918 (E_RNA) where: Base-Base interactions energy: -443.713 where: short stacking energy: -178.731 Base-Backbone interact. energy: -0.240 local terms energy: -168.068078 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -26.837 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: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -598.164586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.164586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.164586 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.206 local terms energy: -157.794038 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -20.893 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -592.733243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.733243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733243 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -178.198 Base-Backbone interact. energy: -0.023 local terms energy: -155.431189 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -47.070 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -583.565495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565495 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.337 local terms energy: -157.266581 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -26.104 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -579.392675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392675 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.158 local terms energy: -152.957801 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -567.351699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351699 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.701 local terms energy: -151.211459 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -544.179681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.179681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.179681 (E_RNA) where: Base-Base interactions energy: -404.104 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.004 local terms energy: -140.071648 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -557.101607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101607 (E_RNA) where: Base-Base interactions energy: -406.337 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.005 local terms energy: -151.233707 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -406.936213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.936213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.936213 (E_RNA) where: Base-Base interactions energy: -279.058 where: short stacking energy: -113.987 Base-Backbone interact. energy: -0.614 local terms energy: -127.264256 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -31.323 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -138.386077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.386077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.386077 (E_RNA) where: Base-Base interactions energy: -55.182 where: short stacking energy: -40.653 Base-Backbone interact. energy: 1.154 local terms energy: -84.357826 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -2.590 tors. eta vs tors. theta energy: -10.935 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: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -612.507657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.507657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.507657 (E_RNA) where: Base-Base interactions energy: -457.417 where: short stacking energy: -185.832 Base-Backbone interact. energy: -0.001 local terms energy: -155.089848 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -27.324 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -588.579603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.579603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.579603 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.004 local terms energy: -158.397641 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -22.269 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -592.957774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957774 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.621 local terms energy: -157.822085 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.059 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -584.035574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.035574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.035574 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.010 local terms energy: -158.317277 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -580.630691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.630691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630691 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.151 local terms energy: -150.295385 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -568.998088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.998088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998088 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.239 local terms energy: -149.775776 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.451 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: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -547.375215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.375215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.375215 (E_RNA) where: Base-Base interactions energy: -402.838 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.015 local terms energy: -144.522759 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -40.134 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -546.511318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.511318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511318 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.417 local terms energy: -134.852072 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -9.455 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: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -436.735990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.735990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.735990 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -131.686 Base-Backbone interact. energy: -0.139 local terms energy: -122.140259 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -140.378200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.378200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.378200 (E_RNA) where: Base-Base interactions energy: -53.910 where: short stacking energy: -34.341 Base-Backbone interact. energy: -0.019 local terms energy: -87.657061 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -609.929182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929182 (E_RNA) where: Base-Base interactions energy: -449.482 where: short stacking energy: -180.127 Base-Backbone interact. energy: -0.279 local terms energy: -160.167650 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.294 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -603.208870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.208870 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -176.377 Base-Backbone interact. energy: -0.000 local terms energy: -165.462379 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.649 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: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -612.590975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.590975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.590975 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -181.436 Base-Backbone interact. energy: -0.197 local terms energy: -169.755055 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -576.313227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.313227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313227 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.334 local terms energy: -153.663385 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.018 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -576.620815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.620815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620815 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.091 local terms energy: -148.893162 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -42.390 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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -555.740196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.740196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.740196 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.086 local terms energy: -151.955764 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -43.486 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -550.079058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.079058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079058 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.021 local terms energy: -132.154826 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -541.928934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.928934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.928934 (E_RNA) where: Base-Base interactions energy: -405.522 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.401 local terms energy: -136.005644 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -41.073 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: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -430.237373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.237373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.237373 (E_RNA) where: Base-Base interactions energy: -304.042 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.386 local terms energy: -125.809024 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -26.567 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: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -148.640535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.640535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.640535 (E_RNA) where: Base-Base interactions energy: -66.896 where: short stacking energy: -56.853 Base-Backbone interact. energy: 0.811 local terms energy: -82.554885 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -599.907077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.907077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907077 (E_RNA) where: Base-Base interactions energy: -442.136 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.002 local terms energy: -159.895439 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -596.618492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.618492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.618492 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.095 local terms energy: -158.674434 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -591.289638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289638 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -176.210 Base-Backbone interact. energy: -0.003 local terms energy: -160.969622 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -592.385560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.385560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.385560 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.001 local terms energy: -161.011036 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -559.153138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.153138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.153138 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.437 local terms energy: -158.913518 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -48.195 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -569.553661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553661 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.751 local terms energy: -147.948068 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -42.900 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -544.806034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.806034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.806034 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.037 local terms energy: -139.877412 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -19.367 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -548.564490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564490 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.190 local terms energy: -151.766175 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -420.971677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.971677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.971677 (E_RNA) where: Base-Base interactions energy: -290.667 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.719 local terms energy: -129.585953 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -34.184 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: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -155.744100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.744100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.744100 (E_RNA) where: Base-Base interactions energy: -67.054 where: short stacking energy: -50.908 Base-Backbone interact. energy: -0.233 local terms energy: -88.456823 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -604.665425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.665425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665425 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.239 local terms energy: -166.134606 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.526 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -600.132470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.132470 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.591 local terms energy: -161.796571 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -597.385746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.385746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385746 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.364 local terms energy: -161.202230 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -43.064 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -598.330817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.330817 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -174.741 Base-Backbone interact. energy: -0.157 local terms energy: -161.960533 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -580.880869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.880869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.880869 (E_RNA) where: Base-Base interactions energy: -430.137 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.306 local terms energy: -150.844143 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -586.326023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.326023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.326023 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.001 local terms energy: -152.586294 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.747 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -552.343553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.343553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343553 (E_RNA) where: Base-Base interactions energy: -409.451 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.001 local terms energy: -142.891858 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -550.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450964 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.088 local terms energy: -141.496070 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.544 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: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -419.384524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.384524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.384524 (E_RNA) where: Base-Base interactions energy: -313.081 where: short stacking energy: -138.281 Base-Backbone interact. energy: -0.099 local terms energy: -106.203813 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -35.534 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -155.416593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.416593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.416593 (E_RNA) where: Base-Base interactions energy: -79.525 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.270 local terms energy: -75.621717 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -607.304370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.304370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.304370 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -177.961 Base-Backbone interact. energy: -1.030 local terms energy: -164.124975 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -22.699 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: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -598.914723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.914723 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.290 local terms energy: -161.639860 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.966 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -589.252027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.252027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252027 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -176.733 Base-Backbone interact. energy: -0.006 local terms energy: -154.478488 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.603 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: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -588.367624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.367624 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.634 local terms energy: -155.885015 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -576.660961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.660961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.660961 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.003 local terms energy: -148.888286 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.487 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -572.659767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.659767 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.099 local terms energy: -155.992525 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -25.543 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: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -571.821412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.821412 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.789 local terms energy: -148.666494 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -553.180835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.180835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.180835 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.007 local terms energy: -143.288049 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -16.115 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -415.619247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.619247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.619247 (E_RNA) where: Base-Base interactions energy: -300.650 where: short stacking energy: -122.100 Base-Backbone interact. energy: -0.263 local terms energy: -114.705597 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -143.348240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.348240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.348240 (E_RNA) where: Base-Base interactions energy: -48.279 where: short stacking energy: -47.948 Base-Backbone interact. energy: -0.490 local terms energy: -95.282008 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -615.070364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.070364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.070364 (E_RNA) where: Base-Base interactions energy: -446.000 where: short stacking energy: -178.932 Base-Backbone interact. energy: -0.005 local terms energy: -169.065610 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -616.978919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.978919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.978919 (E_RNA) where: Base-Base interactions energy: -452.606 where: short stacking energy: -182.105 Base-Backbone interact. energy: -0.636 local terms energy: -163.812494 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -587.547579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.547579 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.413 local terms energy: -151.484501 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -591.696706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696706 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.013 local terms energy: -157.321329 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -28.353 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -579.724111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.724111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724111 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -181.021 Base-Backbone interact. energy: -0.001 local terms energy: -144.718741 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -555.258542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.258542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.258542 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.156 local terms energy: -145.777486 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -550.494020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.494020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.494020 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.002 local terms energy: -148.810602 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -540.130330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.130330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.130330 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.127 local terms energy: -135.564933 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -453.956389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.956389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.956389 (E_RNA) where: Base-Base interactions energy: -332.910 where: short stacking energy: -143.337 Base-Backbone interact. energy: 0.645 local terms energy: -121.692020 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -38.035 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -133.562735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.562735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.562735 (E_RNA) where: Base-Base interactions energy: -51.780 where: short stacking energy: -47.894 Base-Backbone interact. energy: -0.232 local terms energy: -81.698494 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -609.163186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.163186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.163186 (E_RNA) where: Base-Base interactions energy: -447.780 where: short stacking energy: -175.901 Base-Backbone interact. energy: -0.279 local terms energy: -161.104323 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -595.867213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.867213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.867213 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.339 local terms energy: -157.307187 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.948 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: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -589.566103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566103 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -172.107 Base-Backbone interact. energy: 1.301 local terms energy: -161.125938 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -45.344 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -585.234729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.234729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234729 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.289 local terms energy: -151.719319 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -578.111625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.111625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.111625 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.000 local terms energy: -158.859740 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -563.526073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.526073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.526073 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.003 local terms energy: -136.985448 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -551.701521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.701521 (E_RNA) where: Base-Base interactions energy: -397.734 where: short stacking energy: -148.267 Base-Backbone interact. energy: 0.039 local terms energy: -154.006380 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -561.373894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373894 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.104 local terms energy: -141.004376 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.678 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -421.965807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.965807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.965807 (E_RNA) where: Base-Base interactions energy: -294.320 where: short stacking energy: -117.767 Base-Backbone interact. energy: 0.667 local terms energy: -128.312719 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -162.966730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.966730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.966730 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -48.462 Base-Backbone interact. energy: -0.239 local terms energy: -99.383004 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -600.371695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.371695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.371695 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.435 local terms energy: -157.735947 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -589.554337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.554337 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.197 local terms energy: -158.658141 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -587.808942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.808942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.808942 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.019 local terms energy: -151.208127 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.836 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -579.693816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693816 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.090 local terms energy: -154.344877 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.518 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: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -573.800359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.800359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800359 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.180 local terms energy: -147.349889 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -558.146610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.146610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.146610 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.036 local terms energy: -139.437275 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -44.806 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -569.376964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.376964 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.002 local terms energy: -155.136996 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.242 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: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -553.188297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.188297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188297 (E_RNA) where: Base-Base interactions energy: -414.727 where: short stacking energy: -157.751 Base-Backbone interact. energy: 0.571 local terms energy: -139.032655 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -42.461 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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -415.704105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.704105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.704105 (E_RNA) where: Base-Base interactions energy: -304.960 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.500 local terms energy: -110.243265 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -30.609 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -141.089739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.089739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.089739 (E_RNA) where: Base-Base interactions energy: -70.126 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.208 local terms energy: -72.518930 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: 3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -592.907286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.907286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907286 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.003 local terms energy: -155.268765 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -598.072116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072116 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -182.717 Base-Backbone interact. energy: -0.578 local terms energy: -155.699396 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -590.481110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.481110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481110 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.066 local terms energy: -156.314349 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -585.446632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.446632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.446632 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -165.393 Base-Backbone interact. energy: -1.304 local terms energy: -152.452326 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -574.501392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.501392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.501392 (E_RNA) where: Base-Base interactions energy: -417.503 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.002 local terms energy: -156.995851 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -556.604589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.604589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.604589 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.082 local terms energy: -143.972636 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -553.177021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.177021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.177021 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -156.081 Base-Backbone interact. energy: 0.079 local terms energy: -147.085603 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -40.694 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: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -559.420431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.420431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420431 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.077 local terms energy: -153.346653 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -441.499713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.499713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.499713 (E_RNA) where: Base-Base interactions energy: -314.111 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.261 local terms energy: -127.128475 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -27.163 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -136.846660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.846660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.846660 (E_RNA) where: Base-Base interactions energy: -52.856 where: short stacking energy: -37.009 Base-Backbone interact. energy: 3.409 local terms energy: -87.399167 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -598.868081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868081 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.578 local terms energy: -162.106933 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.404 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -595.376206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.376206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376206 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.001 local terms energy: -162.375711 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -592.836387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.836387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836387 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.197 local terms energy: -155.087156 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.738 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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -574.411967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.411967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411967 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.122 local terms energy: -153.507493 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -25.567 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: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -561.926307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.926307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.926307 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.010 local terms energy: -132.717839 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -574.988786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.988786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988786 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.578 local terms energy: -151.464146 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -16.479 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: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -547.967082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.967082 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.125 local terms energy: -142.967166 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -44.736 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -546.300343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.300343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.300343 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -161.162 Base-Backbone interact. energy: -1.152 local terms energy: -135.443610 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -44.092 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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -424.841178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.841178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.841178 (E_RNA) where: Base-Base interactions energy: -300.233 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.021 local terms energy: -124.587277 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.892 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -174.375351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.375351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.375351 (E_RNA) where: Base-Base interactions energy: -96.678 where: short stacking energy: -62.058 Base-Backbone interact. energy: -0.386 local terms energy: -77.311718 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -593.182973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.182973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.182973 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.002 local terms energy: -161.631296 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -594.109049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109049 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.045 local terms energy: -159.366434 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.859 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: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -586.200906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200906 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -173.574 Base-Backbone interact. energy: -0.412 local terms energy: -150.515576 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.803 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -567.687230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.687230 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.213 local terms energy: -152.986175 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.704 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -582.022591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.022591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022591 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.001 local terms energy: -160.709519 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -46.233 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -565.783862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.783862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783862 (E_RNA) where: Base-Base interactions energy: -409.946 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.203 local terms energy: -155.635100 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -553.718735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.718735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.718735 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.001 local terms energy: -154.996748 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -44.071 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -535.650150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.650150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650150 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.590 local terms energy: -127.052338 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -42.837 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -422.552436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.552436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.552436 (E_RNA) where: Base-Base interactions energy: -303.321 where: short stacking energy: -123.813 Base-Backbone interact. energy: 1.888 local terms energy: -121.119622 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -136.101487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.101487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.101487 (E_RNA) where: Base-Base interactions energy: -55.337 where: short stacking energy: -55.337 Base-Backbone interact. energy: -1.071 local terms energy: -79.693835 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: 2.162 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -599.737840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737840 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.319 local terms energy: -162.074457 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -588.096051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096051 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.002 local terms energy: -159.345862 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -585.074360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074360 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -174.872 Base-Backbone interact. energy: -0.041 local terms energy: -155.867789 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -575.298142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.298142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298142 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.289 local terms energy: -161.865622 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -578.864536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864536 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.005 local terms energy: -159.074217 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -569.943724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.943724 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.071 local terms energy: -145.466178 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -44.715 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -548.698763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.698763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.698763 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.017 local terms energy: -140.432596 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -44.731 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -548.805541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.805541 (E_RNA) where: Base-Base interactions energy: -409.500 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.216 local terms energy: -139.089509 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -449.659639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.659639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.659639 (E_RNA) where: Base-Base interactions energy: -330.828 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.674 local terms energy: -118.907365 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -179.792598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.792598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.792598 (E_RNA) where: Base-Base interactions energy: -112.503 where: short stacking energy: -56.121 Base-Backbone interact. energy: -0.423 local terms energy: -66.866646 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: 4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -622.157300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.157300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.157300 (E_RNA) where: Base-Base interactions energy: -455.123 where: short stacking energy: -182.274 Base-Backbone interact. energy: -0.333 local terms energy: -166.701314 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.655 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -601.306960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.306960 (E_RNA) where: Base-Base interactions energy: -445.854 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.443 local terms energy: -155.969282 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -590.206177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.206177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206177 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.172 local terms energy: -158.870245 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.197 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -582.527404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527404 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.004 local terms energy: -152.431293 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -583.356653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356653 (E_RNA) where: Base-Base interactions energy: -427.644 where: short stacking energy: -167.427 Base-Backbone interact. energy: 0.030 local terms energy: -155.742811 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -25.194 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -569.294333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.294333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294333 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.444 local terms energy: -145.181529 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.125 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -555.473042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.473042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.473042 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.368 local terms energy: -143.574998 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -529.373200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.373200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373200 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -156.307 Base-Backbone interact. energy: 0.209 local terms energy: -124.505238 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -483.958529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.958529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958529 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.492 local terms energy: -127.899710 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -212.374810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.374810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.374810 (E_RNA) where: Base-Base interactions energy: -122.809 where: short stacking energy: -68.539 Base-Backbone interact. energy: 0.406 local terms energy: -90.102449 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -610.499564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.499564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.499564 (E_RNA) where: Base-Base interactions energy: -446.340 where: short stacking energy: -178.740 Base-Backbone interact. energy: -0.041 local terms energy: -164.117921 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.888 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: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -604.642215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642215 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.000 local terms energy: -159.486378 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.679 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: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -589.048938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.048938 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.192 local terms energy: -156.200307 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -579.020739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.020739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020739 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.028 local terms energy: -155.143224 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -591.880965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880965 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.126 local terms energy: -154.940507 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -19.832 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -561.025354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025354 (E_RNA) where: Base-Base interactions energy: -415.952 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.240 local terms energy: -144.833683 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -41.298 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -561.241902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.241902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.241902 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.003 local terms energy: -148.744417 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -492.320217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.320217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320217 (E_RNA) where: Base-Base interactions energy: -346.695 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.354 local terms energy: -145.402975 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -514.846804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.846804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.846804 (E_RNA) where: Base-Base interactions energy: -398.872 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.044 local terms energy: -115.930674 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -187.011239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.011239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.011239 (E_RNA) where: Base-Base interactions energy: -97.896 where: short stacking energy: -59.166 Base-Backbone interact. energy: -0.299 local terms energy: -88.816558 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -603.617658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617658 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.538 local terms energy: -172.756079 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -26.003 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: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -598.563810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563810 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -178.945 Base-Backbone interact. energy: -0.176 local terms energy: -155.261919 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -588.739353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.739353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739353 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.004 local terms energy: -161.551174 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -590.170704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.170704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170704 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.052 local terms energy: -156.290826 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -24.892 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: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -574.630289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630289 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.123 local terms energy: -160.725338 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.275 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: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -570.549426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.549426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549426 (E_RNA) where: Base-Base interactions energy: -419.410 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.001 local terms energy: -151.138203 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -567.588031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.588031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588031 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.641 local terms energy: -150.950058 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -496.171910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.171910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.171910 (E_RNA) where: Base-Base interactions energy: -366.542 where: short stacking energy: -148.977 Base-Backbone interact. energy: 1.711 local terms energy: -131.340578 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -515.291003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.291003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.291003 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.035 local terms energy: -119.237941 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -157.045889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.045889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.045889 (E_RNA) where: Base-Base interactions energy: -69.238 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.700 local terms energy: -87.107415 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -606.544025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.544025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.544025 (E_RNA) where: Base-Base interactions energy: -445.305 where: short stacking energy: -177.299 Base-Backbone interact. energy: -0.290 local terms energy: -161.564800 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.783119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783119 (E_RNA) where: Base-Base interactions energy: -437.529 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.012 local terms energy: -168.282749 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -22.780 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: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -576.836279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.836279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.836279 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.033 local terms energy: -147.697516 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -585.432852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.432852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.432852 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.001 local terms energy: -151.662932 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -582.330421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.330421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.330421 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.082 local terms energy: -161.429848 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -577.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.403081 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.166 local terms energy: -152.934057 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -48.949 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -552.595760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.595760 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.167 local terms energy: -152.994836 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -546.830734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.830734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.830734 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.014 local terms energy: -141.564945 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.559 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: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -484.581289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.581289 (E_RNA) where: Base-Base interactions energy: -346.735 where: short stacking energy: -139.883 Base-Backbone interact. energy: -0.272 local terms energy: -137.932170 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -145.868560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.868560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.868560 (E_RNA) where: Base-Base interactions energy: -61.950 where: short stacking energy: -57.628 Base-Backbone interact. energy: -0.481 local terms energy: -85.646053 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -604.463958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.463958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.463958 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -175.465 Base-Backbone interact. energy: -0.421 local terms energy: -160.973737 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -600.710353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710353 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.000 local terms energy: -158.862884 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -25.679 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: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -592.656185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.656185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656185 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -176.349 Base-Backbone interact. energy: -0.001 local terms energy: -153.514145 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -575.243423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243423 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.790 local terms energy: -146.902574 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -565.633298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.633298 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.006 local terms energy: -144.153092 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -41.466 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: 270 Temperature: 1.150000 Total energy: -556.783909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.783909 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.568 local terms energy: -145.511340 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -548.070361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.070361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.070361 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.153 local terms energy: -127.811046 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.775 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: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -556.924636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.924636 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.171 local terms energy: -152.975506 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.112 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: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -460.951394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.951394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.951394 (E_RNA) where: Base-Base interactions energy: -348.634 where: short stacking energy: -131.255 Base-Backbone interact. energy: 3.800 local terms energy: -119.464654 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -147.468701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.468701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.468701 (E_RNA) where: Base-Base interactions energy: -69.580 where: short stacking energy: -62.932 Base-Backbone interact. energy: 0.232 local terms energy: -78.120221 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.142763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.142763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.142763 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -176.720 Base-Backbone interact. energy: -0.000 local terms energy: -164.039922 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -591.154964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154964 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.006 local terms energy: -155.010961 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -600.205784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205784 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.901 local terms energy: -164.680759 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -583.478044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478044 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.403 local terms energy: -163.995666 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.471 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -583.564324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564324 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.000 local terms energy: -158.351159 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -565.631602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631602 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.028 local terms energy: -152.557603 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.296 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -539.693996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.693996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.693996 (E_RNA) where: Base-Base interactions energy: -401.700 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.002 local terms energy: -137.991508 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -550.182160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.182160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.182160 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.014 local terms energy: -145.679105 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -502.896693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.896693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.896693 (E_RNA) where: Base-Base interactions energy: -379.059 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.014 local terms energy: -123.824444 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -144.822409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.822409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.822409 (E_RNA) where: Base-Base interactions energy: -56.578 where: short stacking energy: -35.171 Base-Backbone interact. energy: -0.087 local terms energy: -88.157758 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -608.550287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.550287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.550287 (E_RNA) where: Base-Base interactions energy: -445.818 where: short stacking energy: -177.694 Base-Backbone interact. energy: -0.240 local terms energy: -162.772854 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -591.861839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861839 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.044 local terms energy: -155.855958 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.093 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: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -593.340529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340529 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -175.740 Base-Backbone interact. energy: -0.157 local terms energy: -158.121143 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.897 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: 272 Temperature: 1.050000 Total energy: -586.970832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.970832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970832 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.001 local terms energy: -153.316280 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.524 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -581.975007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.975007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.975007 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.469 local terms energy: -159.019989 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.324 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -577.663906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663906 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.004 local terms energy: -146.387520 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -563.701912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701912 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -160.128 Base-Backbone interact. energy: 0.659 local terms energy: -151.093807 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -550.923703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.923703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923703 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.169 local terms energy: -140.577502 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -495.631155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.631155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.631155 (E_RNA) where: Base-Base interactions energy: -375.829 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.925 local terms energy: -119.732616 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -158.425056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.425056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.425056 (E_RNA) where: Base-Base interactions energy: -75.119 where: short stacking energy: -66.343 Base-Backbone interact. energy: -0.106 local terms energy: -83.200515 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -616.341312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.341312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.341312 (E_RNA) where: Base-Base interactions energy: -448.672 where: short stacking energy: -177.625 Base-Backbone interact. energy: -0.000 local terms energy: -167.668653 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -51.546 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: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -599.345441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.345441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345441 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -180.826 Base-Backbone interact. energy: -0.005 local terms energy: -152.096239 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -588.193146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193146 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.001 local terms energy: -157.175241 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -46.518 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -603.216708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.216708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.216708 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -176.694 Base-Backbone interact. energy: -0.001 local terms energy: -156.766940 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -563.634005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.634005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.634005 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.064 local terms energy: -147.191031 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.516 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -576.766919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.766919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766919 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.047 local terms energy: -151.805508 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -567.709586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.709586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709586 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.004 local terms energy: -143.719147 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -558.446269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446269 (E_RNA) where: Base-Base interactions energy: -413.028 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.301 local terms energy: -145.118029 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -499.938270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.938270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.938270 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.139 local terms energy: -121.325119 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -40.977 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -133.277835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.277835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.277835 (E_RNA) where: Base-Base interactions energy: -58.128 where: short stacking energy: -53.996 Base-Backbone interact. energy: 0.737 local terms energy: -77.681905 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -614.041643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.041643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.041643 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.239 local terms energy: -172.028134 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -598.920303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.920303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920303 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -176.614 Base-Backbone interact. energy: -0.003 local terms energy: -157.822651 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -589.982452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.982452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.982452 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.010 local terms energy: -157.979180 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -587.415352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.415352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.415352 (E_RNA) where: Base-Base interactions energy: -438.739 where: short stacking energy: -174.140 Base-Backbone interact. energy: -0.529 local terms energy: -148.147160 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.460 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -577.392966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392966 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -166.194 Base-Backbone interact. energy: 0.046 local terms energy: -156.008685 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -570.111826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.111826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.111826 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.002 local terms energy: -149.602245 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.546 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -555.683215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.683215 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.011 local terms energy: -138.280857 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -42.791 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -562.510161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510161 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.015 local terms energy: -150.760287 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -523.525944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.525944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.525944 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.040 local terms energy: -140.564197 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -24.175 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -189.516545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.516545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.516545 (E_RNA) where: Base-Base interactions energy: -102.777 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.291 local terms energy: -86.448249 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -604.152648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.152648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.152648 (E_RNA) where: Base-Base interactions energy: -445.762 where: short stacking energy: -181.196 Base-Backbone interact. energy: -0.007 local terms energy: -158.383641 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -601.170378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.170378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170378 (E_RNA) where: Base-Base interactions energy: -444.954 where: short stacking energy: -179.170 Base-Backbone interact. energy: -0.212 local terms energy: -156.313395 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -595.788993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.788993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788993 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.004 local terms energy: -168.373221 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -578.754005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.754005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.754005 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.003 local terms energy: -144.993501 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -569.989196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.989196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.989196 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.105 local terms energy: -157.697525 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -568.238919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238919 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.002 local terms energy: -155.905025 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.711 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: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -560.318414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.318414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.318414 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.061 local terms energy: -146.527690 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.751 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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -549.684089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684089 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.156 local terms energy: -140.162190 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -48.563 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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -530.833326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.833326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.833326 (E_RNA) where: Base-Base interactions energy: -383.537 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.321 local terms energy: -146.975049 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -42.107 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: 275 Temperature: 1.350000 Total energy: -168.506273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.506273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.506273 (E_RNA) where: Base-Base interactions energy: -83.862 where: short stacking energy: -43.560 Base-Backbone interact. energy: -1.315 local terms energy: -83.328640 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: 4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -604.349687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.349687 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.283 local terms energy: -163.012153 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -600.141518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.141518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.141518 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.211 local terms energy: -164.591928 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -589.809959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.809959 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.004 local terms energy: -159.147825 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -25.511 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -586.666745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666745 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.042 local terms energy: -163.072583 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.175 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -569.827880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.827880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.827880 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.158 local terms energy: -153.368049 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.367 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -579.620960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620960 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.137 local terms energy: -150.903651 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.218 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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -565.911717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.911717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.911717 (E_RNA) where: Base-Base interactions energy: -427.142 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.001 local terms energy: -138.769502 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -22.416 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -553.815667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.815667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.815667 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.001 local terms energy: -145.467424 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -551.032052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.032052 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.199 local terms energy: -136.366298 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -44.172 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: 276 Temperature: 1.350000 Total energy: -169.714171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.714171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.714171 (E_RNA) where: Base-Base interactions energy: -80.010 where: short stacking energy: -43.950 Base-Backbone interact. energy: -0.364 local terms energy: -89.340581 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -606.638781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.638781 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.156 local terms energy: -166.360930 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -604.878898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.878898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878898 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -177.549 Base-Backbone interact. energy: -0.438 local terms energy: -161.381449 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -28.176 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -595.412846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.412846 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.239 local terms energy: -159.922106 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -589.561941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561941 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.007 local terms energy: -158.948156 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -577.601537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.601537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601537 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.610 local terms energy: -151.749651 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -578.278089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.278089 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.032 local terms energy: -156.910558 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -45.032 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: 277 Temperature: 1.200000 Total energy: -564.539928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539928 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.001 local terms energy: -139.075924 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -22.740 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -554.462234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.462234 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.043 local terms energy: -150.428491 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.142 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -543.221792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.221792 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.441 local terms energy: -131.686545 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -179.543155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.543155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.543155 (E_RNA) where: Base-Base interactions energy: -101.744 where: short stacking energy: -60.460 Base-Backbone interact. energy: -0.281 local terms energy: -77.517306 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -603.804930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.804930 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -175.618 Base-Backbone interact. energy: 0.042 local terms energy: -163.117678 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -595.088769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088769 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -175.178 Base-Backbone interact. energy: -0.051 local terms energy: -158.823313 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -48.901 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -585.391090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.391090 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.119 local terms energy: -155.111762 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -585.691463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691463 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.020 local terms energy: -145.200248 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -580.806779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.806779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806779 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -175.005 Base-Backbone interact. energy: -0.221 local terms energy: -154.490837 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -557.333821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.333821 (E_RNA) where: Base-Base interactions energy: -404.882 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.244 local terms energy: -152.297542 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -19.983 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: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -562.506932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.506932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.506932 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.124 local terms energy: -149.356316 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -48.604 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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -546.167357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.167357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.167357 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -156.804 Base-Backbone interact. energy: 2.286 local terms energy: -138.998271 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -42.591 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -549.997395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.997395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997395 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.002 local terms energy: -128.638087 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -187.396165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.396165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.396165 (E_RNA) where: Base-Base interactions energy: -104.656 where: short stacking energy: -64.579 Base-Backbone interact. energy: 0.275 local terms energy: -83.014488 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -1.995 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: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -603.579554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.579554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.579554 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -176.843 Base-Backbone interact. energy: -0.006 local terms energy: -159.906881 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.750 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: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -606.954038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.954038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.954038 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.002 local terms energy: -165.214995 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -593.477355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.477355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.477355 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.000 local terms energy: -159.461715 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -581.712740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712740 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.115 local terms energy: -160.266784 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -45.100 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -577.216348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216348 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.003 local terms energy: -146.876387 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -567.203596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.203596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.203596 (E_RNA) where: Base-Base interactions energy: -412.999 where: short stacking energy: -163.409 Base-Backbone interact. energy: 1.975 local terms energy: -156.345292 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.420 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: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -548.570303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.570303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.570303 (E_RNA) where: Base-Base interactions energy: -398.699 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.237 local terms energy: -149.635078 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -40.058 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -545.238493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.238493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.238493 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.715 local terms energy: -146.833922 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -524.720602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.720602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.720602 (E_RNA) where: Base-Base interactions energy: -387.239 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.587 local terms energy: -136.894150 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -209.290997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.290997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.290997 (E_RNA) where: Base-Base interactions energy: -111.697 where: short stacking energy: -70.203 Base-Backbone interact. energy: -0.054 local terms energy: -97.560961 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -605.254195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.254195 (E_RNA) where: Base-Base interactions energy: -441.207 where: short stacking energy: -177.543 Base-Backbone interact. energy: -0.042 local terms energy: -164.005290 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -596.172043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.172043 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.006 local terms energy: -161.482797 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -590.651391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.651391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.651391 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.291 local terms energy: -154.516127 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -24.532 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -576.817292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.817292 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.041 local terms energy: -160.842303 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -46.682 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: 280 Temperature: 1.100000 Total energy: -577.714553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.714553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714553 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.281 local terms energy: -150.662553 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -571.896459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.896459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.896459 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.057 local terms energy: -151.974920 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.987 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -536.800127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.800127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.800127 (E_RNA) where: Base-Base interactions energy: -395.979 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.010 local terms energy: -140.810896 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -546.736590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.736590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.736590 (E_RNA) where: Base-Base interactions energy: -409.730 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.004 local terms energy: -137.003048 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -16.541 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -519.843879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.843879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.843879 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.043 local terms energy: -130.528466 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -225.573459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.573459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.573459 (E_RNA) where: Base-Base interactions energy: -136.715 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.683 local terms energy: -88.175889 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -2.828 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: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -606.686258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.686258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.686258 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.119 local terms energy: -168.102656 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -598.230118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.230118 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.840 local terms energy: -158.983922 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -600.363096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.363096 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.002 local terms energy: -159.888718 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -583.107591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107591 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.001 local terms energy: -155.335432 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -47.376 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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -575.719635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.719635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.719635 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.002 local terms energy: -157.433316 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -560.517259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517259 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.195 local terms energy: -141.795575 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -556.565243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565243 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.085 local terms energy: -147.156015 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -551.090713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.090713 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.285 local terms energy: -139.923713 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -21.568 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: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -541.232075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.232075 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.002 local terms energy: -146.752909 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -45.635 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: 281 Temperature: 1.350000 Total energy: -147.133689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.133689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.133689 (E_RNA) where: Base-Base interactions energy: -68.037 where: short stacking energy: -44.373 Base-Backbone interact. energy: 0.105 local terms energy: -79.201862 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: 6.278 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -605.598186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.598186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598186 (E_RNA) where: Base-Base interactions energy: -444.442 where: short stacking energy: -177.624 Base-Backbone interact. energy: -0.002 local terms energy: -161.153853 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.726 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -604.284889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.284889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284889 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -179.424 Base-Backbone interact. energy: -1.151 local terms energy: -158.439181 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -598.272348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272348 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -175.057 Base-Backbone interact. energy: -0.632 local terms energy: -165.659749 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -579.570887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.570887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.570887 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -171.785 Base-Backbone interact. energy: 0.967 local terms energy: -151.440447 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -573.314914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.314914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.314914 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.001 local terms energy: -156.883007 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -581.853771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.853771 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -181.220 Base-Backbone interact. energy: -0.042 local terms energy: -152.817056 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -555.596810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.596810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596810 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.124 local terms energy: -149.167613 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -556.646847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.646847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646847 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.015 local terms energy: -145.529961 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -530.378818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.378818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.378818 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.123 local terms energy: -132.962344 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -153.181831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.181831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.181831 (E_RNA) where: Base-Base interactions energy: -82.617 where: short stacking energy: -40.094 Base-Backbone interact. energy: -1.485 local terms energy: -69.080440 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: 5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -606.823011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.823011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.823011 (E_RNA) where: Base-Base interactions energy: -450.547 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.042 local terms energy: -156.233866 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -609.164401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.164401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.164401 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.126 local terms energy: -166.110093 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -48.081 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -602.950205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950205 (E_RNA) where: Base-Base interactions energy: -440.588 where: short stacking energy: -175.680 Base-Backbone interact. energy: -0.042 local terms energy: -162.614858 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.416 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: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -583.110105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.110105 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.082 local terms energy: -155.518384 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -575.305168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.305168 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.041 local terms energy: -149.012650 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -573.449007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.449007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.449007 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.475 local terms energy: -150.394420 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -565.050586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.050586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050586 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.003 local terms energy: -141.091260 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -561.251234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.251234 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.990 local terms energy: -147.407624 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -44.426 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -498.617775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.617775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.617775 (E_RNA) where: Base-Base interactions energy: -356.577 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.017 local terms energy: -142.023536 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.881 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: 283 Temperature: 1.350000 Total energy: -179.257873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.257873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.257873 (E_RNA) where: Base-Base interactions energy: -104.588 where: short stacking energy: -48.161 Base-Backbone interact. energy: 0.156 local terms energy: -74.826156 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: 1.086 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -599.171436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171436 (E_RNA) where: Base-Base interactions energy: -443.467 where: short stacking energy: -178.896 Base-Backbone interact. energy: -0.333 local terms energy: -155.372186 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -46.376 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: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -605.250953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.250953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.250953 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.001 local terms energy: -166.110877 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -592.383705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383705 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.752 local terms energy: -164.037672 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.366 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -586.234466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.234466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.234466 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.615 local terms energy: -154.485726 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.746 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: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -567.585648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.585648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.585648 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.331 local terms energy: -154.963269 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -559.828124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.828124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.828124 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.004 local terms energy: -145.014340 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -42.987 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -553.199279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.199279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.199279 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.239 local terms energy: -138.683696 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -542.571739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.571739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.571739 (E_RNA) where: Base-Base interactions energy: -406.759 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.006 local terms energy: -135.807050 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -526.914157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.914157 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.101 local terms energy: -127.552937 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -134.161448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.161448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.161448 (E_RNA) where: Base-Base interactions energy: -63.810 where: short stacking energy: -51.981 Base-Backbone interact. energy: -0.527 local terms energy: -69.824328 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -2.227 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: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -596.508452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.508452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508452 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.002 local terms energy: -157.749446 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -604.521129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.521129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.521129 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -177.132 Base-Backbone interact. energy: -0.000 local terms energy: -160.456119 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -588.588620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.588620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588620 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.287 local terms energy: -159.397962 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.160 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -595.286114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.286114 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.113 local terms energy: -169.371516 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -580.422716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422716 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.414 local terms energy: -146.057035 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.852 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: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -567.571315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.571315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571315 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.176 local terms energy: -152.240312 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -556.637470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.637470 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.278 local terms energy: -147.984166 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -530.558064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.558064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.558064 (E_RNA) where: Base-Base interactions energy: -394.923 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.071 local terms energy: -135.564650 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.069 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -541.789771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.789771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.789771 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.494 local terms energy: -144.114324 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -139.799488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.799488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.799488 (E_RNA) where: Base-Base interactions energy: -43.975 where: short stacking energy: -43.668 Base-Backbone interact. energy: 0.423 local terms energy: -96.247195 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: 3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -606.501454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.501454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.501454 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -173.724 Base-Backbone interact. energy: -1.200 local terms energy: -166.854127 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -596.068708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.068708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.068708 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.299 local terms energy: -168.683321 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -26.439 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.561627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561627 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.575 local terms energy: -154.834383 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -592.715849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715849 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.002 local terms energy: -161.057362 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.408 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: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -565.491964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491964 (E_RNA) where: Base-Base interactions energy: -416.915 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.385 local terms energy: -148.388103 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -573.079268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.079268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.079268 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.281 local terms energy: -143.912381 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -548.004355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.004355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.004355 (E_RNA) where: Base-Base interactions energy: -408.622 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.015 local terms energy: -139.554807 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -555.732355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.732355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.732355 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.028 local terms energy: -146.739190 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.407 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -550.592344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592344 (E_RNA) where: Base-Base interactions energy: -408.094 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.001 local terms energy: -142.497476 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -20.711 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -136.345974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.345974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.345974 (E_RNA) where: Base-Base interactions energy: -48.525 where: short stacking energy: -41.984 Base-Backbone interact. energy: -0.440 local terms energy: -88.154941 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -602.806156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.806156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806156 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.001 local terms energy: -161.341103 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -51.053 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: 287 Temperature: 0.950000 Total energy: -604.490416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490416 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -175.561 Base-Backbone interact. energy: 1.314 local terms energy: -164.241970 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -581.565897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.565897 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.029 local terms energy: -156.073880 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -21.695 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: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -583.449512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.449512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.449512 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.242 local terms energy: -160.754035 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -563.703138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.703138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.703138 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.024 local terms energy: -150.212462 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.432 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: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -558.768818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.768818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768818 (E_RNA) where: Base-Base interactions energy: -410.394 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.091 local terms energy: -148.283751 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.029 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -551.870157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.870157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.870157 (E_RNA) where: Base-Base interactions energy: -414.998 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.001 local terms energy: -136.870911 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -553.352080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.352080 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -160.286 Base-Backbone interact. energy: 0.631 local terms energy: -140.021285 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -539.849004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.849004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.849004 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -156.585 Base-Backbone interact. energy: 1.215 local terms energy: -130.577886 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -145.086820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.086820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.086820 (E_RNA) where: Base-Base interactions energy: -59.115 where: short stacking energy: -51.964 Base-Backbone interact. energy: 0.982 local terms energy: -86.953464 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -612.672971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.672971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.672971 (E_RNA) where: Base-Base interactions energy: -451.871 where: short stacking energy: -179.204 Base-Backbone interact. energy: -0.054 local terms energy: -161.023716 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -595.019999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019999 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.280 local terms energy: -160.566911 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -595.719226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719226 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -174.836 Base-Backbone interact. energy: -0.122 local terms energy: -161.994708 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -586.193579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193579 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -177.950 Base-Backbone interact. energy: -0.002 local terms energy: -156.094616 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.716 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: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -566.347943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347943 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.045 local terms energy: -152.538145 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -561.359428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.359428 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.002 local terms energy: -140.620479 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.727 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: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -553.586580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.586580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586580 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.001 local terms energy: -145.537600 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -556.580256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.580256 (E_RNA) where: Base-Base interactions energy: -415.257 where: short stacking energy: -159.748 Base-Backbone interact. energy: 0.910 local terms energy: -142.233545 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -537.465495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.465495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.465495 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.090 local terms energy: -134.903227 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.156 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -137.075481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.075481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.075481 (E_RNA) where: Base-Base interactions energy: -63.583 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.639 local terms energy: -72.853488 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -603.040298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040298 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -177.653 Base-Backbone interact. energy: -0.089 local terms energy: -160.577820 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.811 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: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -598.448398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448398 (E_RNA) where: Base-Base interactions energy: -439.367 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.123 local terms energy: -158.958817 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -587.424241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.424241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.424241 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.013 local terms energy: -149.138428 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -45.012 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -576.287385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287385 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.005 local terms energy: -154.701986 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -17.997 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: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -562.439175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.439175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.439175 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.013 local terms energy: -148.591621 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -19.706 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -568.221202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.221202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221202 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.111 local terms energy: -142.611697 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -550.819661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.819661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.819661 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.381 local terms energy: -150.446365 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -554.358794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.358794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358794 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.306 local terms energy: -139.769779 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.603 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: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -499.710146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.710146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.710146 (E_RNA) where: Base-Base interactions energy: -365.130 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.072 local terms energy: -134.507593 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -38.849 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: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -144.146115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.146115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.146115 (E_RNA) where: Base-Base interactions energy: -58.330 where: short stacking energy: -41.736 Base-Backbone interact. energy: 0.494 local terms energy: -86.309895 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: 1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -608.943937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.943937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943937 (E_RNA) where: Base-Base interactions energy: -448.192 where: short stacking energy: -179.579 Base-Backbone interact. energy: -0.009 local terms energy: -160.996803 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -602.573519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.573519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.573519 (E_RNA) where: Base-Base interactions energy: -445.190 where: short stacking energy: -176.765 Base-Backbone interact. energy: -0.497 local terms energy: -156.886453 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.815 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -587.303508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303508 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.050 local terms energy: -149.039327 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.724 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: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -580.714104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.714104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714104 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.105 local terms energy: -156.699014 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -576.444605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444605 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.412 local terms energy: -161.127996 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -24.631 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: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -551.291596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.291596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291596 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.020 local terms energy: -145.692062 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -47.605 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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -557.843076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.843076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.843076 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.053 local terms energy: -147.292592 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.613 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -564.260103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.260103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.260103 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.042 local terms energy: -147.549609 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -17.281 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: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -485.102207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.102207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.102207 (E_RNA) where: Base-Base interactions energy: -368.282 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.112 local terms energy: -116.708952 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -35.451 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -191.877009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.877009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.877009 (E_RNA) where: Base-Base interactions energy: -97.350 where: short stacking energy: -67.042 Base-Backbone interact. energy: -0.103 local terms energy: -94.424163 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -6.921 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: 291 Temperature: 0.900000 Total energy: -605.805917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.805917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805917 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -178.433 Base-Backbone interact. energy: -0.157 local terms energy: -156.959526 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -598.444784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.444784 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.073 local terms energy: -160.720369 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -596.389512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.389512 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.216 local terms energy: -168.704210 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -576.647088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647088 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.568 local terms energy: -149.479133 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.580 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: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -562.917075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.917075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917075 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.001 local terms energy: -145.012393 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -551.592796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.592796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.592796 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.757 local terms energy: -142.438192 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -550.235459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.235459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.235459 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.172 local terms energy: -141.429038 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -21.767 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -550.467203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467203 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.001 local terms energy: -146.039583 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -528.624968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.624968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.624968 (E_RNA) where: Base-Base interactions energy: -389.391 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.244 local terms energy: -139.599980 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -172.033473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.033473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.033473 (E_RNA) where: Base-Base interactions energy: -87.733 where: short stacking energy: -38.438 Base-Backbone interact. energy: 1.258 local terms energy: -85.558629 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: 6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -602.772628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.772628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.772628 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -178.086 Base-Backbone interact. energy: 1.307 local terms energy: -162.686442 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.684778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.684778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684778 (E_RNA) where: Base-Base interactions energy: -447.235 where: short stacking energy: -174.578 Base-Backbone interact. energy: 1.030 local terms energy: -152.480022 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.387 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: 292 Temperature: 1.000000 Total energy: -602.432733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.432733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432733 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.375 local terms energy: -169.023006 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -577.248932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.248932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.248932 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.162 local terms energy: -159.941960 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -44.368 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -561.976852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976852 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.043 local terms energy: -148.854042 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -573.631993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.631993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.631993 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.046 local terms energy: -147.916195 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -17.920 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -545.244046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.244046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244046 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.306 local terms energy: -133.471438 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -547.719576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.719576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.719576 (E_RNA) where: Base-Base interactions energy: -402.687 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.562 local terms energy: -144.608217 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -545.227149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.227149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227149 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.009 local terms energy: -143.291492 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -16.990 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: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -187.211033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.211033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.211033 (E_RNA) where: Base-Base interactions energy: -95.270 where: short stacking energy: -60.522 Base-Backbone interact. energy: 1.810 local terms energy: -93.750663 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -604.664234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.664234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664234 (E_RNA) where: Base-Base interactions energy: -436.969 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.002 local terms energy: -167.694079 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -600.620264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.620264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620264 (E_RNA) where: Base-Base interactions energy: -445.422 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.000 local terms energy: -155.197925 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.426 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -597.896665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896665 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.003 local terms energy: -160.688131 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -563.085194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.085194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.085194 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.002 local terms energy: -139.391645 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -564.076497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076497 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.008 local terms energy: -141.725260 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.381 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: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -561.836097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.836097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836097 (E_RNA) where: Base-Base interactions energy: -414.839 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.164 local terms energy: -148.607004 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -24.390 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: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -562.825877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.825877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.825877 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.541 local terms energy: -150.706805 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -538.707910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.707910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.707910 (E_RNA) where: Base-Base interactions energy: -400.578 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.239 local terms energy: -138.307938 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -531.621036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.621036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621036 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.676 local terms energy: -139.009819 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -145.855105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.855105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.855105 (E_RNA) where: Base-Base interactions energy: -68.939 where: short stacking energy: -67.644 Base-Backbone interact. energy: 1.797 local terms energy: -78.713209 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -0.812 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -607.608139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.608139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.608139 (E_RNA) where: Base-Base interactions energy: -437.164 where: short stacking energy: -172.629 Base-Backbone interact. energy: 0.787 local terms energy: -171.230631 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -593.326608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.326608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326608 (E_RNA) where: Base-Base interactions energy: -432.335 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.024 local terms energy: -164.168688 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -586.955583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.955583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.955583 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.156 local terms energy: -159.701486 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.762 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: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -570.623302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.623302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623302 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.174 local terms energy: -152.674882 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -570.717196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717196 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.351 local terms energy: -159.025217 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -554.739342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739342 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.622 local terms energy: -136.108574 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -24.147 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -558.006154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006154 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.002 local terms energy: -138.220153 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -558.095794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.095794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095794 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -143.285100 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -535.066876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.066876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.066876 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.289 local terms energy: -138.670488 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -42.663 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -135.274873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.274873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.274873 (E_RNA) where: Base-Base interactions energy: -42.876 where: short stacking energy: -42.876 Base-Backbone interact. energy: -0.193 local terms energy: -92.205897 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -6.355 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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -617.574679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.574679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.574679 (E_RNA) where: Base-Base interactions energy: -456.838 where: short stacking energy: -184.344 Base-Backbone interact. energy: -0.011 local terms energy: -160.725811 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.554 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: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -598.463603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.463603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.463603 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.263 local terms energy: -162.804834 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -597.463583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.463583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.463583 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.042 local terms energy: -161.339107 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -27.156 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -565.006662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.006662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006662 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.237 local terms energy: -148.027181 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -562.604179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604179 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.041 local terms energy: -143.938254 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -551.724903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.724903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724903 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.000 local terms energy: -141.182437 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -9.762 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -552.903762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.903762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.903762 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.340 local terms energy: -146.190021 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -539.294024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.294024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.294024 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.087 local terms energy: -141.599632 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -39.661 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -538.151827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.151827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.151827 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.182 local terms energy: -140.388127 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -42.668 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -145.246780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.246780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.246780 (E_RNA) where: Base-Base interactions energy: -58.663 where: short stacking energy: -56.402 Base-Backbone interact. energy: 0.667 local terms energy: -87.517360 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -612.477301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.477301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.477301 (E_RNA) where: Base-Base interactions energy: -441.471 where: short stacking energy: -177.478 Base-Backbone interact. energy: -0.005 local terms energy: -171.000805 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -48.378 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: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -600.591667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591667 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.608 local terms energy: -169.070168 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -598.384750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.384750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384750 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -177.355 Base-Backbone interact. energy: -0.001 local terms energy: -165.348475 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -580.389999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389999 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.049 local terms energy: -148.785119 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -23.790 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: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -567.937857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937857 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.007 local terms energy: -147.400663 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -560.839813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.839813 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.290 local terms energy: -157.115875 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -557.798695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.798695 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -151.518 Base-Backbone interact. energy: 0.331 local terms energy: -149.030082 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -47.275 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -523.066998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.066998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.066998 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.022 local terms energy: -138.007975 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -555.591554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.591554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.591554 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.002 local terms energy: -140.657283 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.179 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -157.269553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.269553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.269553 (E_RNA) where: Base-Base interactions energy: -75.085 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.413 local terms energy: -81.771931 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -11.821 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -613.321806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.321806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.321806 (E_RNA) where: Base-Base interactions energy: -450.038 where: short stacking energy: -179.623 Base-Backbone interact. energy: -0.290 local terms energy: -162.993567 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -601.085316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085316 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -179.522 Base-Backbone interact. energy: -0.217 local terms energy: -157.106155 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -597.254917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.254917 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.001 local terms energy: -159.769293 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.290 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: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -578.688417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.688417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688417 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.103 local terms energy: -159.668299 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.704 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: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -569.832210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.832210 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -162.490 Base-Backbone interact. energy: 0.189 local terms energy: -150.220065 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -43.396 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: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -556.405946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.405946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405946 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.223 local terms energy: -153.996549 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -569.548267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548267 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -171.953 Base-Backbone interact. energy: -1.109 local terms energy: -151.012470 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.093 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -549.251178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251178 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.006 local terms energy: -137.065867 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -524.820110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.820110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.820110 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -152.890 Base-Backbone interact. energy: 0.147 local terms energy: -122.587149 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -17.267 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -150.653812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.653812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.653812 (E_RNA) where: Base-Base interactions energy: -59.677 where: short stacking energy: -60.057 Base-Backbone interact. energy: 1.738 local terms energy: -92.715406 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -608.246137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.246137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246137 (E_RNA) where: Base-Base interactions energy: -445.029 where: short stacking energy: -176.822 Base-Backbone interact. energy: -0.002 local terms energy: -163.232950 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -604.386433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386433 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.886 local terms energy: -159.028459 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -582.695763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.695763 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.260 local terms energy: -156.085111 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -588.859725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.859725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859725 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.253 local terms energy: -154.511892 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -563.336590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336590 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.094 local terms energy: -148.141470 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -550.691986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691986 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.210 local terms energy: -133.780002 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -558.531345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.531345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531345 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.648 local terms energy: -145.308178 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -552.294317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.294317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.294317 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -161.339 Base-Backbone interact. energy: -1.170 local terms energy: -140.515371 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -537.866362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.866362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.866362 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.698 local terms energy: -134.865325 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -20.021 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -166.539573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.539573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.539573 (E_RNA) where: Base-Base interactions energy: -67.189 where: short stacking energy: -59.831 Base-Backbone interact. energy: -1.111 local terms energy: -98.239821 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -600.587085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587085 (E_RNA) where: Base-Base interactions energy: -445.978 where: short stacking energy: -176.364 Base-Backbone interact. energy: -0.333 local terms energy: -155.168486 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -604.451824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.451824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451824 (E_RNA) where: Base-Base interactions energy: -446.052 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.575 local terms energy: -158.307336 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -590.634806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634806 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.002 local terms energy: -151.085269 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -580.655783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655783 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -168.831 Base-Backbone interact. energy: 0.126 local terms energy: -157.317553 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -582.688599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688599 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.003 local terms energy: -163.980960 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -568.570782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.570782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570782 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.272 local terms energy: -153.313515 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -553.227777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.227777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227777 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -158.327 Base-Backbone interact. energy: -1.336 local terms energy: -139.691594 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -544.746410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.746410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.746410 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.424 local terms energy: -152.030892 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -536.772846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.772846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.772846 (E_RNA) where: Base-Base interactions energy: -408.622 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.050 local terms energy: -128.100995 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -15.117 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -149.872783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.872783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.872783 (E_RNA) where: Base-Base interactions energy: -70.045 where: short stacking energy: -48.638 Base-Backbone interact. energy: -0.044 local terms energy: -79.784490 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -595.755110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755110 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.185 local terms energy: -164.673356 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -24.002 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: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -602.456221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.456221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.456221 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.056 local terms energy: -157.896402 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -21.427 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: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -591.786104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786104 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.281 local terms energy: -162.103541 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -599.387933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.387933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387933 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.569 local terms energy: -168.838701 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -553.829739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.829739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.829739 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.292 local terms energy: -138.396044 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -571.308566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308566 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.003 local terms energy: -155.083387 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -542.995716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.995716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.995716 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.299 local terms energy: -143.536711 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -550.504573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.504573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.504573 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.157 local terms energy: -138.067567 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -46.250 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: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -521.254073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.254073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.254073 (E_RNA) where: Base-Base interactions energy: -395.741 where: short stacking energy: -157.511 Base-Backbone interact. energy: 0.098 local terms energy: -125.611077 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -39.162 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -151.064811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.064811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.064811 (E_RNA) where: Base-Base interactions energy: -60.956 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.702 local terms energy: -89.407503 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -5.549 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -610.336517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.336517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.336517 (E_RNA) where: Base-Base interactions energy: -452.219 where: short stacking energy: -174.461 Base-Backbone interact. energy: 1.146 local terms energy: -159.263180 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -601.230848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230848 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -183.370 Base-Backbone interact. energy: -0.167 local terms energy: -161.107871 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -599.130446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.130446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.130446 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.006 local terms energy: -163.632069 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -580.792490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.792490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792490 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.123 local terms energy: -155.916425 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -567.553038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.553038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553038 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.692 local terms energy: -153.324369 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -568.167599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.167599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.167599 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.097 local terms energy: -151.624710 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -16.483 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: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -535.408267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408267 (E_RNA) where: Base-Base interactions energy: -397.185 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.198 local terms energy: -141.006724 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.982 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -546.774902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.774902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.774902 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.017 local terms energy: -134.973784 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -540.340473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.340473 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.018 local terms energy: -128.731392 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -153.555829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.555829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.555829 (E_RNA) where: Base-Base interactions energy: -61.569 where: short stacking energy: -60.150 Base-Backbone interact. energy: -0.324 local terms energy: -91.662545 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.393663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393663 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.041 local terms energy: -165.919243 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -23.871 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -599.407662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.407662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407662 (E_RNA) where: Base-Base interactions energy: -439.682 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.099 local terms energy: -159.627002 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.685 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -585.916460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916460 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.154 local terms energy: -156.703305 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -584.986646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986646 (E_RNA) where: Base-Base interactions energy: -432.054 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.105 local terms energy: -152.827601 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -19.089 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -585.549689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.549689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549689 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.044 local terms energy: -154.723693 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -558.200996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200996 (E_RNA) where: Base-Base interactions energy: -416.207 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.002 local terms energy: -141.991846 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -551.190759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.190759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.190759 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.383 local terms energy: -133.429205 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -547.749756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.749756 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.299 local terms energy: -140.237212 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -40.489 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -529.599464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.599464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.599464 (E_RNA) where: Base-Base interactions energy: -402.389 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.715 local terms energy: -126.495710 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -40.698 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: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -176.039552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.039552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.039552 (E_RNA) where: Base-Base interactions energy: -100.982 where: short stacking energy: -50.194 Base-Backbone interact. energy: -1.843 local terms energy: -73.214641 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.103841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.103841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.103841 (E_RNA) where: Base-Base interactions energy: -442.211 where: short stacking energy: -176.870 Base-Backbone interact. energy: -0.003 local terms energy: -168.890576 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -600.762438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762438 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.039 local terms energy: -159.684125 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -26.940 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -593.900981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.900981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900981 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -177.222 Base-Backbone interact. energy: -0.003 local terms energy: -155.576703 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -568.210717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210717 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.738 local terms energy: -141.861171 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -585.387532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.387532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.387532 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.041 local terms energy: -153.763505 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -560.961877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961877 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.278 local terms energy: -150.441751 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.946 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -532.189465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.189465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.189465 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -148.720 Base-Backbone interact. energy: -0.005 local terms energy: -137.055309 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.794 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: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -539.640910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.640910 (E_RNA) where: Base-Base interactions energy: -391.551 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.001 local terms energy: -148.089216 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.312 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -535.213970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.213970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.213970 (E_RNA) where: Base-Base interactions energy: -401.571 where: short stacking energy: -151.409 Base-Backbone interact. energy: -1.168 local terms energy: -132.475421 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -22.699 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -198.527016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.527016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.527016 (E_RNA) where: Base-Base interactions energy: -106.121 where: short stacking energy: -48.888 Base-Backbone interact. energy: 3.810 local terms energy: -96.216123 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -600.597443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.597443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.597443 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -170.738 Base-Backbone interact. energy: -1.638 local terms energy: -170.291184 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.220 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -594.710321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.710321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710321 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.042 local terms energy: -158.418517 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -589.200243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200243 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.036 local terms energy: -155.613128 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -594.818926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.818926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.818926 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.001 local terms energy: -162.189627 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -52.885 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -574.582722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.582722 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.213 local terms energy: -149.231932 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -556.909563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909563 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.916 local terms energy: -139.744131 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -559.228055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.228055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.228055 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.130 local terms energy: -136.909776 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -547.978179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.978179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.978179 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.061 local terms energy: -134.369730 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -44.880 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -530.978102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.978102 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.889 local terms energy: -141.731544 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -142.360607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.360607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.360607 (E_RNA) where: Base-Base interactions energy: -58.435 where: short stacking energy: -54.296 Base-Backbone interact. energy: -4.149 local terms energy: -79.776802 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -602.831342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.831342 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.280 local terms energy: -162.504580 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -591.865847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.865847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865847 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -174.373 Base-Backbone interact. energy: -0.053 local terms energy: -161.364197 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.456 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -590.394147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.394147 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.083 local terms energy: -161.254073 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.748 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -588.400170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.400170 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.002 local terms energy: -162.599869 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -573.451627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.451627 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -170.890 Base-Backbone interact. energy: 1.774 local terms energy: -141.918863 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -570.215147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215147 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.043 local terms energy: -153.874669 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -546.575821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.575821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.575821 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.014 local terms energy: -142.958418 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -558.646289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.646289 (E_RNA) where: Base-Base interactions energy: -412.670 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.189 local terms energy: -145.959509 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -538.105737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.105737 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.001 local terms energy: -141.975297 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -45.206 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -141.407658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.407658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.407658 (E_RNA) where: Base-Base interactions energy: -52.179 where: short stacking energy: -47.186 Base-Backbone interact. energy: -0.673 local terms energy: -88.555862 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -616.602727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.602727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.602727 (E_RNA) where: Base-Base interactions energy: -451.503 where: short stacking energy: -183.447 Base-Backbone interact. energy: -0.754 local terms energy: -164.876963 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.691 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: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -595.466534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.466534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466534 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.239 local terms energy: -164.928403 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.809 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: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -599.011073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.011073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011073 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.000 local terms energy: -162.846930 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -588.414797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414797 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.662 local terms energy: -162.245020 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.376 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: 306 Temperature: 1.100000 Total energy: -572.535071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.535071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535071 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.012 local terms energy: -151.564524 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.705 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: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -549.640873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.640873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.640873 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -160.182 Base-Backbone interact. energy: -1.422 local terms energy: -136.500857 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -41.971 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -552.551601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.551601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.551601 (E_RNA) where: Base-Base interactions energy: -413.620 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.034 local terms energy: -138.898011 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -44.660 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: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -527.018653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.018653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018653 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.813 local terms energy: -141.013823 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -527.945472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.945472 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.409 local terms energy: -137.003960 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -138.748089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.748089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.748089 (E_RNA) where: Base-Base interactions energy: -68.561 where: short stacking energy: -41.161 Base-Backbone interact. energy: -0.423 local terms energy: -71.369398 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: 6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -599.270457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.270457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270457 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -181.295 Base-Backbone interact. energy: -0.012 local terms energy: -151.796488 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -608.332725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.332725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332725 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -176.109 Base-Backbone interact. energy: -0.014 local terms energy: -169.098155 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -27.513 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: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -583.700889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.700889 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.003 local terms energy: -157.030432 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -575.983786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.983786 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.307 local terms energy: -157.468923 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -578.436472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.436472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.436472 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.414 local terms energy: -146.747347 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.535 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -574.385607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.385607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.385607 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.005 local terms energy: -154.758430 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -549.442406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.442406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442406 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.002 local terms energy: -134.776584 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -557.028699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.028699 (E_RNA) where: Base-Base interactions energy: -406.784 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.011 local terms energy: -150.233456 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -43.546 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: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -520.465973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.465973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.465973 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.290 local terms energy: -135.174992 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -135.151400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.151400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.151400 (E_RNA) where: Base-Base interactions energy: -56.346 where: short stacking energy: -42.716 Base-Backbone interact. energy: -0.406 local terms energy: -78.399404 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -620.430304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.430304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.430304 (E_RNA) where: Base-Base interactions energy: -449.405 where: short stacking energy: -174.657 Base-Backbone interact. energy: -1.431 local terms energy: -170.505293 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -24.930 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: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -597.223013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.223013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223013 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.041 local terms energy: -159.126976 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.136 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -584.467754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.467754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467754 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.043 local terms energy: -159.790088 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -593.193615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.193615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.193615 (E_RNA) where: Base-Base interactions energy: -429.935 where: short stacking energy: -176.453 Base-Backbone interact. energy: -0.241 local terms energy: -163.017943 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -51.034 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: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -577.305745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.305745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305745 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.002 local terms energy: -148.771259 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.347 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -565.293734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293734 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.007 local terms energy: -145.140637 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.067 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -559.018597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.018597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018597 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.063 local terms energy: -143.094941 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -542.106614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.106614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.106614 (E_RNA) where: Base-Base interactions energy: -396.367 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.670 local terms energy: -145.070044 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -495.083869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.083869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.083869 (E_RNA) where: Base-Base interactions energy: -367.848 where: short stacking energy: -140.570 Base-Backbone interact. energy: 0.054 local terms energy: -127.662697 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -154.785533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.785533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.785533 (E_RNA) where: Base-Base interactions energy: -56.321 where: short stacking energy: -43.163 Base-Backbone interact. energy: -0.416 local terms energy: -99.065115 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -606.794068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.794068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794068 (E_RNA) where: Base-Base interactions energy: -450.028 where: short stacking energy: -177.193 Base-Backbone interact. energy: -0.003 local terms energy: -158.240421 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -609.903741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.903741 (E_RNA) where: Base-Base interactions energy: -440.065 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.000 local terms energy: -169.838785 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -598.592518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.592518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592518 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.000 local terms energy: -162.211404 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -578.610269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610269 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.003 local terms energy: -151.365634 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -578.971019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.971019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971019 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.357 local terms energy: -160.839693 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -571.535039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535039 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.082 local terms energy: -143.224343 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -564.006760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.006760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.006760 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.254 local terms energy: -142.825056 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.502 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -533.642947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.642947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.642947 (E_RNA) where: Base-Base interactions energy: -392.894 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.023 local terms energy: -140.726174 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -499.262648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.262648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.262648 (E_RNA) where: Base-Base interactions energy: -364.375 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.135 local terms energy: -134.752946 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -160.314781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.314781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.314781 (E_RNA) where: Base-Base interactions energy: -87.838 where: short stacking energy: -45.547 Base-Backbone interact. energy: 0.836 local terms energy: -73.312998 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: 6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -604.586824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.586824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.586824 (E_RNA) where: Base-Base interactions energy: -442.797 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.122 local terms energy: -161.667491 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.289 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -594.712500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.712500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.712500 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.001 local terms energy: -157.212730 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -595.698523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.698523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.698523 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -176.863 Base-Backbone interact. energy: -0.001 local terms energy: -157.416423 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.567 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: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -580.801867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.801867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801867 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.004 local terms energy: -148.579920 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -566.277012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.277012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.277012 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.579 local terms energy: -146.489816 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -559.404266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.404266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.404266 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.872 local terms energy: -140.379506 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -43.037 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -550.192340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.192340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.192340 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.058 local terms energy: -132.671278 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -548.895156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.895156 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.320 local terms energy: -149.633225 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -43.354 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -532.835404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.835404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.835404 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -163.463 Base-Backbone interact. energy: 4.018 local terms energy: -134.716574 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -42.862 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: 310 Temperature: 1.350000 Total energy: -154.999199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.999199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.999199 (E_RNA) where: Base-Base interactions energy: -92.746 where: short stacking energy: -57.144 Base-Backbone interact. energy: 0.166 local terms energy: -62.419124 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: 2.763 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -605.297327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.297327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297327 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.002 local terms energy: -168.070792 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.403 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: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -597.752597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.752597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.752597 (E_RNA) where: Base-Base interactions energy: -439.941 where: short stacking energy: -178.987 Base-Backbone interact. energy: -0.007 local terms energy: -157.804360 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -51.357 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: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -593.485154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485154 (E_RNA) where: Base-Base interactions energy: -434.401 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.028 local terms energy: -159.056041 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.248 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -576.172891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.172891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.172891 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.282 local terms energy: -150.992444 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -576.265199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.265199 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.001 local terms energy: -147.515352 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -20.948 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: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -559.327919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.327919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327919 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.015 local terms energy: -149.615464 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -43.761 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: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -555.259823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.259823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.259823 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.444 local terms energy: -150.533327 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -44.769 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -542.478648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.478648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.478648 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -161.082 Base-Backbone interact. energy: 0.025 local terms energy: -133.764076 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -40.254 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -522.312514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.312514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312514 (E_RNA) where: Base-Base interactions energy: -392.651 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.236 local terms energy: -129.473827 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -166.197345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.197345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.197345 (E_RNA) where: Base-Base interactions energy: -76.214 where: short stacking energy: -50.023 Base-Backbone interact. energy: -1.057 local terms energy: -89.456180 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -608.551567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.551567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.551567 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -175.537 Base-Backbone interact. energy: -0.290 local terms energy: -163.702938 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -51.773 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -598.435676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.435676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435676 (E_RNA) where: Base-Base interactions energy: -442.926 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.599 local terms energy: -154.911357 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -590.326348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.326348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326348 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -173.886 Base-Backbone interact. energy: -1.153 local terms energy: -158.152874 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -589.785661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785661 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.417 local terms energy: -153.370157 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -591.921090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921090 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.004 local terms energy: -157.657211 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -50.502 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -567.373384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373384 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.001 local terms energy: -149.658470 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -26.424 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: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -562.134453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.134453 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.212 local terms energy: -143.426679 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -557.545767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.545767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.545767 (E_RNA) where: Base-Base interactions energy: -414.751 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.487 local terms energy: -142.591937 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -23.989 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: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -514.680753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.680753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.680753 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.062 local terms energy: -136.683930 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -187.270316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.270316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.270316 (E_RNA) where: Base-Base interactions energy: -103.766 where: short stacking energy: -53.679 Base-Backbone interact. energy: -0.541 local terms energy: -82.963511 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -609.544641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.544641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.544641 (E_RNA) where: Base-Base interactions energy: -442.489 where: short stacking energy: -177.754 Base-Backbone interact. energy: -0.238 local terms energy: -166.830613 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -607.795331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.795331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.795331 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.009 local terms energy: -169.359005 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -28.481 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -585.301384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.301384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.301384 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.048 local terms energy: -155.703295 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -587.851171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.851171 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.243 local terms energy: -150.247305 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -23.778 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: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -576.257599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257599 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.002 local terms energy: -148.201516 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -22.390 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: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -554.653384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.653384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.653384 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.000 local terms energy: -145.566640 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -561.075399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.075399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.075399 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.240 local terms energy: -149.019608 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.174 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -526.359680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.359680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.359680 (E_RNA) where: Base-Base interactions energy: -391.763 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.005 local terms energy: -134.592473 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -39.875 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -543.000549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.000549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.000549 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.046 local terms energy: -139.304312 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -44.980 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -217.881304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.881304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.881304 (E_RNA) where: Base-Base interactions energy: -135.828 where: short stacking energy: -67.792 Base-Backbone interact. energy: 3.223 local terms energy: -86.249398 where: bonds (distance) C4'-P energy: -8.452 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -600.153735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153735 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.004 local terms energy: -161.853875 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.403884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.403884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.403884 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.763 local terms energy: -167.219739 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -596.848505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848505 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.281 local terms energy: -157.439289 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.702 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: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -581.195181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.195181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.195181 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.072 local terms energy: -149.042217 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.012 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: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.386477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386477 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.125 local terms energy: -148.902823 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -572.389263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.389263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389263 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.326 local terms energy: -138.246544 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -549.301172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301172 (E_RNA) where: Base-Base interactions energy: -410.812 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.633 local terms energy: -137.856623 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -536.739100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.739100 (E_RNA) where: Base-Base interactions energy: -383.074 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.030 local terms energy: -153.634238 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -533.286261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.286261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286261 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.935 local terms energy: -144.118213 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -231.986132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.986132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.986132 (E_RNA) where: Base-Base interactions energy: -142.137 where: short stacking energy: -70.021 Base-Backbone interact. energy: 1.412 local terms energy: -93.378989 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -609.082566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.082566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.082566 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.002 local terms energy: -169.027070 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -601.488439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.488439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488439 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.000 local terms energy: -166.251440 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -592.048427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048427 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.592 local terms energy: -153.940757 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.069 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -591.571849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.571849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571849 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.001 local terms energy: -163.908648 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -573.621802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.621802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.621802 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.167 local terms energy: -158.173031 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -564.232910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.232910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232910 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.002 local terms energy: -140.146861 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -17.756 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: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -547.353199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.353199 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.725 local terms energy: -133.477189 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -47.646 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -553.090915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090915 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.002 local terms energy: -156.649055 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -528.828735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.828735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.828735 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.154 local terms energy: -131.300959 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -21.531 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -225.033341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.033341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.033341 (E_RNA) where: Base-Base interactions energy: -145.734 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.390 local terms energy: -78.909064 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -604.018061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.018061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.018061 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.595 local terms energy: -168.205022 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -50.469 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -603.919700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.919700 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -175.130 Base-Backbone interact. energy: -0.007 local terms energy: -163.539873 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.506 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: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -592.556708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.556708 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.371 local terms energy: -161.331957 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -581.302077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.302077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302077 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.006 local terms energy: -154.378009 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.856 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -571.594083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594083 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.304 local terms energy: -151.726478 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -551.177994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.177994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.177994 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -158.580 Base-Backbone interact. energy: 0.111 local terms energy: -130.589720 where: bonds (distance) C4'-P energy: -6.208 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.895 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: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -563.467957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.467957 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.389 local terms energy: -146.176528 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -46.486 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -557.100147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.100147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.100147 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.002 local terms energy: -146.384802 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -521.416155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.416155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.416155 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.220 local terms energy: -137.473239 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -241.378094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.378094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.378094 (E_RNA) where: Base-Base interactions energy: -151.577 where: short stacking energy: -78.373 Base-Backbone interact. energy: 4.026 local terms energy: -93.827405 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -606.371232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.371232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.371232 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.041 local terms energy: -166.565562 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -600.279865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.279865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279865 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.012 local terms energy: -170.589590 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -600.214545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214545 (E_RNA) where: Base-Base interactions energy: -435.063 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.743 local terms energy: -164.408577 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -586.855914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.855914 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.000 local terms energy: -160.595996 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -21.896 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -568.848852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.848852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.848852 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.338 local terms energy: -151.544601 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -559.758816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758816 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.025 local terms energy: -136.206840 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -45.449 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -563.462499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.462499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462499 (E_RNA) where: Base-Base interactions energy: -407.811 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.069 local terms energy: -155.582707 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -528.676163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.676163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.676163 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.027 local terms energy: -137.263666 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -550.665750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.665750 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.577 local terms energy: -148.289768 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -44.641 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: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -240.370450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.370450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.370450 (E_RNA) where: Base-Base interactions energy: -154.178 where: short stacking energy: -60.609 Base-Backbone interact. energy: -0.792 local terms energy: -85.413336 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -599.834324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.834324 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.769 local terms energy: -163.779247 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -591.820133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.820133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820133 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.632 local terms energy: -165.064270 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -24.314 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: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -598.458764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458764 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.001 local terms energy: -162.162835 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -576.254162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.254162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.254162 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.399 local terms energy: -159.876649 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -577.652435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.652435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652435 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.157 local terms energy: -147.017242 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -25.904 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: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -566.273816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.273816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273816 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.485 local terms energy: -145.454306 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.169 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: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -548.840492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.840492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.840492 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.087 local terms energy: -146.899472 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -44.887 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -543.223752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.223752 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.140 local terms energy: -136.959691 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -548.162181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.162181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.162181 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -158.266 Base-Backbone interact. energy: 0.158 local terms energy: -142.133646 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -252.943859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.943859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.943859 (E_RNA) where: Base-Base interactions energy: -157.020 where: short stacking energy: -73.494 Base-Backbone interact. energy: -1.253 local terms energy: -94.670630 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -12.521 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -604.044108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.044108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.044108 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -177.328 Base-Backbone interact. energy: -0.025 local terms energy: -157.390433 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.840 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: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -589.546892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.546892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546892 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.046 local terms energy: -165.779685 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -49.615 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -595.788641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.788641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788641 (E_RNA) where: Base-Base interactions energy: -437.314 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.020 local terms energy: -158.455318 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -585.695921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.695921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695921 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -168.266 Base-Backbone interact. energy: -1.337 local terms energy: -156.253450 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -24.803 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -574.683374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.683374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.683374 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -174.858 Base-Backbone interact. energy: -0.295 local terms energy: -148.119950 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.467 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: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -565.299650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299650 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.309 local terms energy: -146.532531 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -550.691718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691718 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.003 local terms energy: -141.014927 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -22.987 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -548.194564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.194564 (E_RNA) where: Base-Base interactions energy: -406.427 where: short stacking energy: -157.279 Base-Backbone interact. energy: 0.631 local terms energy: -142.399169 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -12.828 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -554.631040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.631040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631040 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.954 local terms energy: -144.157341 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.685 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -290.020364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.020364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.020364 (E_RNA) where: Base-Base interactions energy: -195.699 where: short stacking energy: -85.220 Base-Backbone interact. energy: 0.069 local terms energy: -94.389582 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -16.819 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: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.872851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.872851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.872851 (E_RNA) where: Base-Base interactions energy: -445.494 where: short stacking energy: -177.300 Base-Backbone interact. energy: -0.042 local terms energy: -166.336850 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -590.821317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821317 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -176.076 Base-Backbone interact. energy: -0.469 local terms energy: -153.362912 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.665383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.665383 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.003 local terms energy: -162.164750 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.774 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -587.816695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.816695 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.077 local terms energy: -165.799210 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -26.368 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -565.350260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.350260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.350260 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.303 local terms energy: -154.007762 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -46.607 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -555.512758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.512758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.512758 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.098 local terms energy: -136.910005 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.974 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: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -564.318512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.318512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318512 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -165.973 Base-Backbone interact. energy: 2.090 local terms energy: -146.459114 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -547.374587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374587 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.006 local terms energy: -151.056567 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -44.513 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -546.842920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.842920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.842920 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -164.571 Base-Backbone interact. energy: 0.397 local terms energy: -139.689820 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -294.772671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.772671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.772671 (E_RNA) where: Base-Base interactions energy: -193.218 where: short stacking energy: -79.127 Base-Backbone interact. energy: -0.387 local terms energy: -101.266155 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -13.622 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: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -619.815913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.815913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.815913 (E_RNA) where: Base-Base interactions energy: -450.260 where: short stacking energy: -176.669 Base-Backbone interact. energy: -0.005 local terms energy: -169.550897 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.971261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.971261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.971261 (E_RNA) where: Base-Base interactions energy: -440.650 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.427 local terms energy: -159.268816 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -598.705167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.705167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705167 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.190 local terms energy: -168.538363 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.559 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -571.298438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298438 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.573 local terms energy: -146.670017 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -21.068 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: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -578.482091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.482091 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.314 local terms energy: -158.053348 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -565.523421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.523421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.523421 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.108 local terms energy: -144.258995 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -545.276241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.276241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.276241 (E_RNA) where: Base-Base interactions energy: -405.437 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.082 local terms energy: -139.757700 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -558.190221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.190221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.190221 (E_RNA) where: Base-Base interactions energy: -407.605 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.016 local terms energy: -150.568752 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.294 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: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -532.475779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.475779 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -155.133 Base-Backbone interact. energy: 0.439 local terms energy: -128.365973 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -307.181758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.181758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.181758 (E_RNA) where: Base-Base interactions energy: -213.371 where: short stacking energy: -88.608 Base-Backbone interact. energy: -1.255 local terms energy: -92.556545 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -7.568 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: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -615.944059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.944059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.944059 (E_RNA) where: Base-Base interactions energy: -445.009 where: short stacking energy: -177.741 Base-Backbone interact. energy: -0.001 local terms energy: -170.934591 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -598.480491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480491 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.123 local terms energy: -157.989977 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.923 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -587.357105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357105 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.002 local terms energy: -153.545745 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -591.593928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.593928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593928 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.280 local terms energy: -151.358470 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -27.312 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: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -579.029607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029607 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.001 local terms energy: -159.448649 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -561.438796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.438796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.438796 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.005 local terms energy: -150.177310 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -551.846936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.846936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.846936 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.001 local terms energy: -144.405295 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -546.545477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.545477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545477 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.039 local terms energy: -134.509176 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -526.937275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.937275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.937275 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.264 local terms energy: -135.337051 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -38.785 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: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -327.405909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.405909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.405909 (E_RNA) where: Base-Base interactions energy: -226.483 where: short stacking energy: -97.871 Base-Backbone interact. energy: 0.259 local terms energy: -101.181728 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -611.643576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.643576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643576 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -177.410 Base-Backbone interact. energy: -0.001 local terms energy: -166.874585 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -25.207 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: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -593.126407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.126407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126407 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.002 local terms energy: -161.801501 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.886 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -583.226778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.226778 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.614 local terms energy: -152.654636 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -579.538257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.538257 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.686 local terms energy: -155.105595 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.645 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: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -571.922892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.922892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.922892 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.409 local terms energy: -147.656656 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -557.261722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.261722 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.023 local terms energy: -141.259783 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -45.158 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -551.727361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.727361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.727361 (E_RNA) where: Base-Base interactions energy: -408.094 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.006 local terms energy: -143.703588 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.890 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: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -549.668217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.668217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.668217 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.095 local terms energy: -141.907748 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -41.231 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -521.918243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.918243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.918243 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.013 local terms energy: -130.237600 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -42.637 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: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -301.011969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.011969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.011969 (E_RNA) where: Base-Base interactions energy: -197.882 where: short stacking energy: -81.293 Base-Backbone interact. energy: -1.586 local terms energy: -101.544132 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -606.329763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329763 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.001 local terms energy: -168.553828 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -592.682465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.682465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.682465 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -177.019 Base-Backbone interact. energy: -0.415 local terms energy: -155.757938 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.299 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -581.597203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597203 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.291 local terms energy: -155.145096 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -586.688091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.688091 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.002 local terms energy: -155.585502 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.876 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -580.726718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726718 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.632 local terms energy: -148.721889 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.242 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: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -563.212443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.212443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.212443 (E_RNA) where: Base-Base interactions energy: -413.246 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.496 local terms energy: -149.470525 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -14.312 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -554.332232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332232 (E_RNA) where: Base-Base interactions energy: -402.188 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.016 local terms energy: -152.127362 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -23.511 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -532.389753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389753 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.159 local terms energy: -127.853762 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -43.709 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: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -533.651841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.651841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.651841 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -155.160 Base-Backbone interact. energy: 2.038 local terms energy: -137.908741 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -289.170790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.170790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.170790 (E_RNA) where: Base-Base interactions energy: -197.577 where: short stacking energy: -84.029 Base-Backbone interact. energy: -0.129 local terms energy: -91.465142 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -609.633851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.633851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.633851 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -177.337 Base-Backbone interact. energy: -0.004 local terms energy: -167.502299 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -591.607441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.607441 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -177.811 Base-Backbone interact. energy: 0.577 local terms energy: -148.805804 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.905 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -590.582265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.582265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582265 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.580 local terms energy: -163.711835 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -590.566294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.566294 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.041 local terms energy: -163.178162 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -24.489 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: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -570.265772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.265772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265772 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.014 local terms energy: -153.665697 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -571.335673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335673 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.066 local terms energy: -142.794048 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.957 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: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -549.580258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.580258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.580258 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -166.985 Base-Backbone interact. energy: -1.703 local terms energy: -137.207207 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -19.546 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: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -532.431567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.431567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.431567 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -152.110 Base-Backbone interact. energy: 1.603 local terms energy: -127.206966 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -549.903418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.903418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.903418 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.060 local terms energy: -142.183872 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -45.480 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -313.342946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.342946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.342946 (E_RNA) where: Base-Base interactions energy: -207.353 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.977 local terms energy: -105.012540 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -599.052107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052107 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.001 local terms energy: -158.969785 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -600.126097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.126097 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.238 local terms energy: -165.555850 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -588.524400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.524400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.524400 (E_RNA) where: Base-Base interactions energy: -429.308 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.000 local terms energy: -159.800998 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -586.997812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.997812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.997812 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.002 local terms energy: -155.660823 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -47.961 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: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -569.155932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.155932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.155932 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.240 local terms energy: -145.753545 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.634 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -574.332650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.332650 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.075 local terms energy: -154.145663 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -557.604497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.604497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604497 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.005 local terms energy: -145.394406 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -531.152191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.152191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.152191 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -152.211 Base-Backbone interact. energy: 0.795 local terms energy: -139.628354 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -537.542586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.542586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.542586 (E_RNA) where: Base-Base interactions energy: -401.306 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.067 local terms energy: -136.836529 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -340.114733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.114733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.114733 (E_RNA) where: Base-Base interactions energy: -238.892 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.077 local terms energy: -101.145470 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -18.432 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -601.435555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.435555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435555 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -181.098 Base-Backbone interact. energy: -0.241 local terms energy: -158.893282 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -595.304322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.304322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.304322 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.001 local terms energy: -164.674748 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -576.000178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.000178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000178 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -166.999 Base-Backbone interact. energy: 0.016 local terms energy: -149.424673 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -45.070 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -581.603406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603406 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -174.514 Base-Backbone interact. energy: -0.592 local terms energy: -151.874213 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -21.815 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -566.591870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.591870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591870 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.231 local terms energy: -142.765220 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -571.210344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210344 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.844 local terms energy: -141.462741 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -11.830 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: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -551.472304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472304 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.105 local terms energy: -143.523330 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -543.776831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.776831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.776831 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.332 local terms energy: -138.668312 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -530.505271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.505271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.505271 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.153 local terms energy: -138.549676 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -42.644 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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -388.364108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.364108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.364108 (E_RNA) where: Base-Base interactions energy: -271.839 where: short stacking energy: -106.331 Base-Backbone interact. energy: 1.506 local terms energy: -119.100112 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -610.800654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.800654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.800654 (E_RNA) where: Base-Base interactions energy: -443.874 where: short stacking energy: -177.654 Base-Backbone interact. energy: -0.041 local terms energy: -166.885448 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -584.931845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.931845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931845 (E_RNA) where: Base-Base interactions energy: -427.488 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.066 local terms energy: -157.377766 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -24.348 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -598.397923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.397923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397923 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -176.630 Base-Backbone interact. energy: -0.000 local terms energy: -160.455061 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -580.883343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883343 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.004 local terms energy: -147.417570 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.378 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: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -584.544064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544064 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.044 local terms energy: -149.645785 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -560.311518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.311518 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.445 local terms energy: -145.324247 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.087 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: 2.708 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -542.578035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.578035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.578035 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.199 local terms energy: -137.296991 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.967 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -547.123283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.123283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.123283 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.342 local terms energy: -139.973061 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -525.064286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.064286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.064286 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -146.979 Base-Backbone interact. energy: -0.077 local terms energy: -141.740896 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -400.525238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.525238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.525238 (E_RNA) where: Base-Base interactions energy: -280.433 where: short stacking energy: -118.118 Base-Backbone interact. energy: -0.337 local terms energy: -119.755282 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -607.608470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.608470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.608470 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.816 local terms energy: -168.627851 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -25.591 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -595.890114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.890114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890114 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.002 local terms energy: -163.487585 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -23.872 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -583.809332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.809332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.809332 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.016 local terms energy: -150.353892 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -45.269 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: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -581.962843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962843 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.059 local terms energy: -147.310506 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.248 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: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -555.375022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.375022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375022 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.324 local terms energy: -143.161074 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -568.486221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.486221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486221 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.051 local terms energy: -145.317491 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.098 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -547.465275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.465275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.465275 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.131 local terms energy: -144.313817 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.041 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -530.047939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.047939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.047939 (E_RNA) where: Base-Base interactions energy: -402.983 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.078 local terms energy: -129.224832 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -541.128046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.128046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.128046 (E_RNA) where: Base-Base interactions energy: -404.159 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.461 local terms energy: -137.569872 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -347.282003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.282003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.282003 (E_RNA) where: Base-Base interactions energy: -239.284 where: short stacking energy: -103.043 Base-Backbone interact. energy: -0.300 local terms energy: -107.697291 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -615.635938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.635938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635938 (E_RNA) where: Base-Base interactions energy: -450.641 where: short stacking energy: -179.190 Base-Backbone interact. energy: -0.000 local terms energy: -164.995152 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -583.957483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957483 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.001 local terms energy: -150.296173 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -591.227310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.227310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227310 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.000 local terms energy: -162.597496 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.429 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -573.901651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.901651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.901651 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.020 local terms energy: -141.664256 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -42.987 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: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -570.622583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.622583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.622583 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.002 local terms energy: -155.843423 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.812 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: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -560.898556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.898556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.898556 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.529 local terms energy: -145.545758 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.649 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: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -553.022982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.022982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.022982 (E_RNA) where: Base-Base interactions energy: -410.256 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.576 local terms energy: -143.526509 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -537.433271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.433271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.433271 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.423 local terms energy: -145.352569 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -24.223 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -545.266551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.266551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.266551 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.269 local terms energy: -140.868768 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -44.320 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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -344.159982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.159982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.159982 (E_RNA) where: Base-Base interactions energy: -226.270 where: short stacking energy: -94.236 Base-Backbone interact. energy: -0.196 local terms energy: -117.694470 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -609.319097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.319097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.319097 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -177.296 Base-Backbone interact. energy: -0.126 local terms energy: -167.397582 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -601.061880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.061880 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -178.622 Base-Backbone interact. energy: -0.591 local terms energy: -163.518081 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -25.650 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: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -584.150347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.150347 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.061 local terms energy: -152.003129 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -43.492 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: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -579.547365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547365 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.039 local terms energy: -156.199657 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -564.747907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.747907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.747907 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.729 local terms energy: -152.363679 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -564.121669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.121669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.121669 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.293 local terms energy: -144.769027 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.060 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: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -558.061899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061899 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.160 local terms energy: -141.699118 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -536.918221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.918221 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.080 local terms energy: -141.371191 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -47.831 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -525.746922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.746922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.746922 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.348 local terms energy: -113.737668 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -39.012 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -363.003467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.003467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.003467 (E_RNA) where: Base-Base interactions energy: -252.465 where: short stacking energy: -91.642 Base-Backbone interact. energy: -0.331 local terms energy: -110.301063 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -603.976396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976396 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -178.130 Base-Backbone interact. energy: -0.451 local terms energy: -161.367372 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -607.333125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333125 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -176.016 Base-Backbone interact. energy: -0.411 local terms energy: -163.256622 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.958 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: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -584.504503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504503 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.015 local terms energy: -160.370764 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -586.334959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334959 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.010 local terms energy: -157.219737 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -569.015632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.015632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015632 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.023 local terms energy: -154.363694 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -560.612152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612152 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.112 local terms energy: -144.529472 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -576.345601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.345601 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -169.306 Base-Backbone interact. energy: 0.335 local terms energy: -141.999938 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -547.566168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566168 (E_RNA) where: Base-Base interactions energy: -406.369 where: short stacking energy: -162.497 Base-Backbone interact. energy: 2.594 local terms energy: -143.961191 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -538.278183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.278183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.278183 (E_RNA) where: Base-Base interactions energy: -411.399 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.003 local terms energy: -126.876062 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.150 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -383.421405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.421405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.421405 (E_RNA) where: Base-Base interactions energy: -270.601 where: short stacking energy: -120.487 Base-Backbone interact. energy: 0.598 local terms energy: -113.418598 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -21.785 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -600.880463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.880463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880463 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.895 local terms energy: -156.033385 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -604.036664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.036664 (E_RNA) where: Base-Base interactions energy: -441.619 where: short stacking energy: -180.530 Base-Backbone interact. energy: -0.812 local terms energy: -161.605553 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.848 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: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -586.272923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272923 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.175 local terms energy: -154.214888 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -580.694233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.694233 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.362 local terms energy: -162.489520 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.918 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: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -569.177744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177744 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.004 local terms energy: -154.357402 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -571.393325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.393325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393325 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -162.152 Base-Backbone interact. energy: 0.167 local terms energy: -152.105914 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -557.139929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.139929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.139929 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.004 local terms energy: -149.863248 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -45.082 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: 333 Temperature: 1.250000 Total energy: -544.895846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895846 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.003 local terms energy: -131.255477 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -541.255828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.255828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.255828 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.242 local terms energy: -144.387882 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -22.030 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: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -354.107091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.107091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.107091 (E_RNA) where: Base-Base interactions energy: -239.706 where: short stacking energy: -103.431 Base-Backbone interact. energy: -0.840 local terms energy: -113.560789 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -603.494777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.494777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494777 (E_RNA) where: Base-Base interactions energy: -440.496 where: short stacking energy: -176.065 Base-Backbone interact. energy: -0.000 local terms energy: -162.998399 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -592.941591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941591 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -171.958 Base-Backbone interact. energy: -1.468 local terms energy: -162.468190 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.013 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -600.235355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235355 (E_RNA) where: Base-Base interactions energy: -445.527 where: short stacking energy: -179.370 Base-Backbone interact. energy: -0.131 local terms energy: -155.154734 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -24.089 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: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -586.212235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212235 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.002 local terms energy: -161.412342 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -27.996 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -566.049991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.049991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049991 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.004 local terms energy: -153.649498 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -568.516089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.516089 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.012 local terms energy: -148.844137 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.591 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: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -541.863599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.863599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.863599 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.193 local terms energy: -148.414242 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -41.898 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -545.384928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.384928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384928 (E_RNA) where: Base-Base interactions energy: -400.494 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.021 local terms energy: -144.869990 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -550.730080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.730080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.730080 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.739 local terms energy: -139.264252 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -358.412322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.412322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.412322 (E_RNA) where: Base-Base interactions energy: -254.101 where: short stacking energy: -112.883 Base-Backbone interact. energy: -0.111 local terms energy: -104.200602 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.360988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.360988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.360988 (E_RNA) where: Base-Base interactions energy: -443.016 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.002 local terms energy: -164.343875 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.624 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -591.653020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.653020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.653020 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.044 local terms energy: -154.069508 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -593.071038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.071038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.071038 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -175.663 Base-Backbone interact. energy: -1.510 local terms energy: -150.770471 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.890 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: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -580.404582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404582 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -177.450 Base-Backbone interact. energy: -0.079 local terms energy: -140.007313 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -539.022559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.022559 (E_RNA) where: Base-Base interactions energy: -401.258 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.515 local terms energy: -138.814483 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -572.582237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.582237 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.001 local terms energy: -146.240621 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.208 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: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -528.956810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.956810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.956810 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -155.853 Base-Backbone interact. energy: 3.039 local terms energy: -132.089773 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -552.541340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.541340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.541340 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.822 local terms energy: -145.119699 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -539.922829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.922829 (E_RNA) where: Base-Base interactions energy: -406.805 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.005 local terms energy: -133.112828 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -365.886769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.886769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.886769 (E_RNA) where: Base-Base interactions energy: -260.976 where: short stacking energy: -97.311 Base-Backbone interact. energy: -0.770 local terms energy: -105.657182 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -606.197262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.197262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.197262 (E_RNA) where: Base-Base interactions energy: -447.958 where: short stacking energy: -174.472 Base-Backbone interact. energy: -0.004 local terms energy: -158.236059 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -595.295363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.295363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295363 (E_RNA) where: Base-Base interactions energy: -439.503 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.115 local terms energy: -156.662939 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.297 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: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.359648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.359648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359648 (E_RNA) where: Base-Base interactions energy: -437.983 where: short stacking energy: -173.026 Base-Backbone interact. energy: -0.668 local terms energy: -156.708123 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -47.489 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -581.508680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508680 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.162 local terms energy: -151.956390 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -562.763960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.763960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.763960 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.003 local terms energy: -149.980696 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -22.442 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -532.763173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.763173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.763173 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.003 local terms energy: -143.233294 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -564.981051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.981051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981051 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.575 local terms energy: -144.725889 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.067 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: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -517.379665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.379665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.379665 (E_RNA) where: Base-Base interactions energy: -385.804 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.009 local terms energy: -131.566464 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -526.888438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.888438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.888438 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.054 local terms energy: -127.410138 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -42.004 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -367.853927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.853927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.853927 (E_RNA) where: Base-Base interactions energy: -253.836 where: short stacking energy: -96.625 Base-Backbone interact. energy: -0.359 local terms energy: -113.658346 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -612.528725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.528725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.528725 (E_RNA) where: Base-Base interactions energy: -446.707 where: short stacking energy: -179.037 Base-Backbone interact. energy: -0.002 local terms energy: -165.819841 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -608.173536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.173536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.173536 (E_RNA) where: Base-Base interactions energy: -449.581 where: short stacking energy: -176.050 Base-Backbone interact. energy: -0.521 local terms energy: -158.072237 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -22.145 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -587.181002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.181002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.181002 (E_RNA) where: Base-Base interactions energy: -436.937 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.116 local terms energy: -150.566640 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -22.711 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: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -583.367704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.367704 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.348 local terms energy: -156.723958 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.722 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -581.076346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.076346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076346 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.103 local terms energy: -159.082856 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.291 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: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -558.868645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868645 (E_RNA) where: Base-Base interactions energy: -408.993 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.601 local terms energy: -149.273996 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -45.870 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -544.220206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.220206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.220206 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.071 local terms energy: -128.730657 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -17.298 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: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -549.730145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.730145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.730145 (E_RNA) where: Base-Base interactions energy: -409.665 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.002 local terms energy: -140.063164 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.489 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -509.515443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.515443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.515443 (E_RNA) where: Base-Base interactions energy: -367.930 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.041 local terms energy: -141.543764 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.045 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -405.070815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.070815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.070815 (E_RNA) where: Base-Base interactions energy: -275.020 where: short stacking energy: -107.310 Base-Backbone interact. energy: -1.697 local terms energy: -128.353760 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -27.142 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: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -603.065067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.065067 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.693 local terms energy: -167.858121 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -602.823752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823752 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -176.580 Base-Backbone interact. energy: -0.003 local terms energy: -163.486107 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -585.419304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.419304 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.186 local terms energy: -156.016729 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -26.343 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: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -564.769089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769089 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.487 local terms energy: -156.262300 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -574.018303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.018303 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.079 local terms energy: -149.512204 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -573.927701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.927701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.927701 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.024 local terms energy: -151.666255 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.500 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -549.206377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.206377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.206377 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.891 local terms energy: -143.026051 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -549.736096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.736096 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.311 local terms energy: -146.187459 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -532.618223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.618223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618223 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.059 local terms energy: -136.575799 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -397.095419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.095419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.095419 (E_RNA) where: Base-Base interactions energy: -279.563 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.162 local terms energy: -117.370677 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -21.024 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -601.433591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.433591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433591 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.326 local terms energy: -172.047951 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.035 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: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -583.392729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.392729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392729 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.139 local terms energy: -157.892360 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -44.861 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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -596.539458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.539458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539458 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.249 local terms energy: -159.898342 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -581.698244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.698244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698244 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.005 local terms energy: -164.071294 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -51.723 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: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -559.593192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.593192 (E_RNA) where: Base-Base interactions energy: -412.191 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.423 local terms energy: -147.488624 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -23.851 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: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -568.136447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.136447 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.092 local terms energy: -157.153266 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.261 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: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -549.226071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.226071 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.244 local terms energy: -142.345184 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -557.131046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.131046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131046 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.009 local terms energy: -148.539280 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.787 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -535.241939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.241939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241939 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.713 local terms energy: -138.499389 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.434 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -400.374489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.374489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.374489 (E_RNA) where: Base-Base interactions energy: -279.106 where: short stacking energy: -112.421 Base-Backbone interact. energy: -0.210 local terms energy: -121.058501 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -27.558 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -602.859851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.859851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859851 (E_RNA) where: Base-Base interactions energy: -444.822 where: short stacking energy: -176.557 Base-Backbone interact. energy: -0.021 local terms energy: -158.903966 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -22.696 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: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -599.296800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296800 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -167.103 Base-Backbone interact. energy: 0.327 local terms energy: -164.051895 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -588.116903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.116903 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.844 local terms energy: -155.532854 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -576.705610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705610 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.527 local terms energy: -156.278223 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -24.938 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -575.987268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987268 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.131 local terms energy: -155.161179 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -46.505 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -563.404984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.404984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404984 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.976 local terms energy: -146.791140 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -564.622480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622480 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.771 local terms energy: -140.456673 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -17.007 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: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -547.572112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.572112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.572112 (E_RNA) where: Base-Base interactions energy: -399.919 where: short stacking energy: -158.435 Base-Backbone interact. energy: 0.496 local terms energy: -148.149568 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -532.051770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.051770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.051770 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.003 local terms energy: -125.795882 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -46.067 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: 340 Temperature: 1.350000 Total energy: -425.455639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.455639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.455639 (E_RNA) where: Base-Base interactions energy: -310.308 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.073 local terms energy: -115.099647 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -599.458742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.458742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458742 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -177.810 Base-Backbone interact. energy: -0.031 local terms energy: -166.767865 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -26.430 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: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -589.795481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.795481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795481 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.001 local terms energy: -154.268403 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -586.734951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734951 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.288 local terms energy: -155.955910 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -21.906 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: 341 Temperature: 1.050000 Total energy: -587.351661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.351661 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.003 local terms energy: -155.817190 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -574.855704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.855704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855704 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.058 local terms energy: -159.487099 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -557.222008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.222008 (E_RNA) where: Base-Base interactions energy: -410.070 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.006 local terms energy: -147.145297 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -563.932321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.932321 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.239 local terms energy: -146.914576 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -548.899141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899141 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.744 local terms energy: -143.925026 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -22.877 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -514.225230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.225230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.225230 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.087 local terms energy: -121.303863 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -15.294 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -457.111715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.111715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.111715 (E_RNA) where: Base-Base interactions energy: -326.092 where: short stacking energy: -122.733 Base-Backbone interact. energy: 0.330 local terms energy: -131.348922 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -34.033 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -600.402455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.402455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.402455 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -179.019 Base-Backbone interact. energy: -0.321 local terms energy: -160.104833 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -594.477255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.477255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.477255 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.000 local terms energy: -163.947222 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -23.015 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -590.869307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869307 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.003 local terms energy: -159.229182 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.362 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: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -574.685411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.685411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685411 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.012 local terms energy: -147.122572 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -563.829445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.829445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.829445 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.362 local terms energy: -153.316546 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -24.911 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -563.618094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.618094 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.048 local terms energy: -144.312558 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -550.139762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.139762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139762 (E_RNA) where: Base-Base interactions energy: -393.592 where: short stacking energy: -147.602 Base-Backbone interact. energy: -0.052 local terms energy: -156.495366 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.788 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -538.194353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.194353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.194353 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.142 local terms energy: -135.572023 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -537.747649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.747649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.747649 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.133 local terms energy: -130.848227 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -43.480 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: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -466.435068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.435068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.435068 (E_RNA) where: Base-Base interactions energy: -358.550 where: short stacking energy: -140.486 Base-Backbone interact. energy: -0.111 local terms energy: -107.774660 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -605.302298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.302298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.302298 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.004 local terms energy: -166.999085 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -603.878423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.878423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.878423 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.018 local terms energy: -160.518443 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -588.775023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.775023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.775023 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.087 local terms energy: -157.450690 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -582.908358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.908358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908358 (E_RNA) where: Base-Base interactions energy: -430.157 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.046 local terms energy: -152.705818 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -566.830429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830429 (E_RNA) where: Base-Base interactions energy: -425.433 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.002 local terms energy: -141.845434 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -580.952658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952658 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.307 local terms energy: -156.019376 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -569.188174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.188174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.188174 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.003 local terms energy: -140.943783 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -19.737 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: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -541.152890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.152890 (E_RNA) where: Base-Base interactions energy: -414.012 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.166 local terms energy: -126.975005 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -518.999458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.999458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.999458 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.443 local terms energy: -118.662648 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -448.922237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.922237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.922237 (E_RNA) where: Base-Base interactions energy: -327.388 where: short stacking energy: -132.412 Base-Backbone interact. energy: -0.354 local terms energy: -121.179877 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -608.435791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.435791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435791 (E_RNA) where: Base-Base interactions energy: -445.090 where: short stacking energy: -182.371 Base-Backbone interact. energy: -0.001 local terms energy: -163.834907 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -603.064071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.064071 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -179.835 Base-Backbone interact. energy: 2.255 local terms energy: -163.403113 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -587.259006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.259006 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.144 local terms energy: -159.227326 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -590.541458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541458 (E_RNA) where: Base-Base interactions energy: -442.807 where: short stacking energy: -178.113 Base-Backbone interact. energy: -0.043 local terms energy: -147.691550 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -570.518985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518985 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.617 local terms energy: -150.212059 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.799 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: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -545.430612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.430612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.430612 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.002 local terms energy: -152.649789 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -554.610799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.610799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.610799 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.126 local terms energy: -132.961485 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -540.811846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.811846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811846 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.293 local terms energy: -135.334682 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.171 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -552.022089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.022089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022089 (E_RNA) where: Base-Base interactions energy: -399.781 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.236 local terms energy: -152.004812 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -474.475495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.475495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.475495 (E_RNA) where: Base-Base interactions energy: -349.362 where: short stacking energy: -137.102 Base-Backbone interact. energy: 1.293 local terms energy: -126.406595 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -35.930 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -605.585458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.585458 (E_RNA) where: Base-Base interactions energy: -434.124 where: short stacking energy: -176.152 Base-Backbone interact. energy: -0.430 local terms energy: -171.031031 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.354 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -597.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570958 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.012 local terms energy: -152.665872 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -585.042386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.042386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.042386 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.000 local terms energy: -156.519268 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -21.481 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: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -573.794975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.794975 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.013 local terms energy: -149.379094 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -581.579100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579100 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.211 local terms energy: -157.599455 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.010 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: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -570.915140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915140 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.020 local terms energy: -157.448814 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -565.081336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.081336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.081336 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.053 local terms energy: -153.162406 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -525.771490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.771490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.771490 (E_RNA) where: Base-Base interactions energy: -386.891 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.003 local terms energy: -138.877637 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -42.541 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: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -538.164942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.164942 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.533 local terms energy: -128.797432 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -489.119702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.119702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.119702 (E_RNA) where: Base-Base interactions energy: -359.657 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.089 local terms energy: -129.432369 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -603.493629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493629 (E_RNA) where: Base-Base interactions energy: -445.376 where: short stacking energy: -179.761 Base-Backbone interact. energy: -0.001 local terms energy: -158.116920 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.670 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: 346 Temperature: 0.950000 Total energy: -605.379778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379778 (E_RNA) where: Base-Base interactions energy: -449.185 where: short stacking energy: -177.323 Base-Backbone interact. energy: -0.119 local terms energy: -156.075629 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.072 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -586.882486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882486 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.836 local terms energy: -160.610348 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.044 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -582.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.492965 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -160.220983 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -17.049 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: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -561.285199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.285199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285199 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.361 local terms energy: -142.836156 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -565.247112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247112 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.190 local terms energy: -146.781045 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -566.593754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.593754 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.009 local terms energy: -148.798174 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -531.759737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.759737 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.297 local terms energy: -139.463258 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.475 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -531.658793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658793 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.020 local terms energy: -134.896212 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -461.751825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.751825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.751825 (E_RNA) where: Base-Base interactions energy: -337.521 where: short stacking energy: -138.706 Base-Backbone interact. energy: 0.754 local terms energy: -124.984490 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -32.101 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: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -613.109248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.109248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.109248 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -178.471 Base-Backbone interact. energy: -0.158 local terms energy: -165.427184 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -600.561936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.561936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.561936 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -178.220 Base-Backbone interact. energy: -0.717 local terms energy: -156.907733 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -598.890370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.890370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.890370 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -175.434 Base-Backbone interact. energy: -0.005 local terms energy: -157.823002 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -589.822665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.822665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822665 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.001 local terms energy: -168.068187 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.558 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: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -572.330699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.330699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.330699 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.002 local terms energy: -140.399245 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.129877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.129877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129877 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.449 local terms energy: -146.452642 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -555.086747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.086747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.086747 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.004 local terms energy: -148.142805 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.666 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: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -549.984252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.984252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984252 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.001 local terms energy: -142.433495 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -534.996539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.996539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.996539 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.807 local terms energy: -133.139556 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -40.876 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: 347 Temperature: 1.350000 Total energy: -452.829224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.829224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.829224 (E_RNA) where: Base-Base interactions energy: -324.670 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.488 local terms energy: -127.670932 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -605.724645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724645 (E_RNA) where: Base-Base interactions energy: -443.510 where: short stacking energy: -178.210 Base-Backbone interact. energy: -0.000 local terms energy: -162.213941 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -607.888859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.888859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.888859 (E_RNA) where: Base-Base interactions energy: -449.908 where: short stacking energy: -178.731 Base-Backbone interact. energy: -0.007 local terms energy: -158.911422 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -20.172 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: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -598.248696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.248696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248696 (E_RNA) where: Base-Base interactions energy: -445.019 where: short stacking energy: -177.309 Base-Backbone interact. energy: -0.074 local terms energy: -153.155785 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.034 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -589.966326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966326 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.023 local terms energy: -164.295617 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.490 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -580.823684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.823684 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.001 local terms energy: -148.834793 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.605 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: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -561.732911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.732911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.732911 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.026 local terms energy: -146.016365 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -557.855482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.855482 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.201 local terms energy: -150.527085 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -538.105315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.105315 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.003 local terms energy: -141.056282 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -43.239 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: 348 Temperature: 1.300000 Total energy: -559.285444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.285444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285444 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.263 local terms energy: -142.325183 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -47.454 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: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -457.005988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.005988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.005988 (E_RNA) where: Base-Base interactions energy: -332.492 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.090 local terms energy: -124.424005 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -32.648 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -605.361851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361851 (E_RNA) where: Base-Base interactions energy: -435.404 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.282 local terms energy: -169.675717 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -20.607 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: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -601.469004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.469004 (E_RNA) where: Base-Base interactions energy: -440.746 where: short stacking energy: -177.040 Base-Backbone interact. energy: -0.504 local terms energy: -160.218862 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.285 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -595.600753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.600753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600753 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.006 local terms energy: -168.629797 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -575.813256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.813256 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.059 local terms energy: -148.150777 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -46.498 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -579.004332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.004332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004332 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.538 local terms energy: -159.612466 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.073 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: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -566.168598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.168598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.168598 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.003 local terms energy: -159.225394 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -568.541802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.541802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.541802 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.045 local terms energy: -150.664140 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -556.663768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663768 (E_RNA) where: Base-Base interactions energy: -407.739 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.239 local terms energy: -151.115844 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.167 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: 2.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -515.986895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.986895 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.128 local terms energy: -131.093465 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -482.429222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.429222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.429222 (E_RNA) where: Base-Base interactions energy: -345.325 where: short stacking energy: -133.106 Base-Backbone interact. energy: -0.050 local terms energy: -137.053472 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -36.222 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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -606.079976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.079976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.079976 (E_RNA) where: Base-Base interactions energy: -442.995 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.212 local terms energy: -162.872913 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -23.926 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -601.202159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202159 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.001 local terms energy: -162.322853 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -591.446936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.446936 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.076 local terms energy: -162.744415 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.781 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: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -582.801822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.801822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801822 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.213 local terms energy: -152.120102 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.172 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: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -572.844861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.844861 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.423 local terms energy: -156.561973 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -571.590675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.590675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590675 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.042 local terms energy: -154.619061 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -47.261 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: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -556.592915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.592915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592915 (E_RNA) where: Base-Base interactions energy: -408.499 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.108 local terms energy: -148.085730 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -542.104499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104499 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.159 local terms energy: -135.084098 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -531.243792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.243792 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.028 local terms energy: -136.901353 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -509.917266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.917266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917266 (E_RNA) where: Base-Base interactions energy: -383.930 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.234 local terms energy: -125.753903 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -609.703145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.703145 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -178.625 Base-Backbone interact. energy: -0.041 local terms energy: -163.984249 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -586.144406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144406 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.211 local terms energy: -154.918405 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -47.874 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: 351 Temperature: 1.000000 Total energy: -590.887276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.887276 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.281 local terms energy: -154.093350 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -580.885127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.885127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885127 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.156 local terms energy: -148.494342 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.004 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: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -563.861273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.861273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.861273 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.368 local terms energy: -139.858597 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.737 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: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -557.067724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067724 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.317 local terms energy: -152.127099 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.762 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: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -557.649601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649601 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.126 local terms energy: -142.600748 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.786 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: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -547.119847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.119847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.119847 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.776 local terms energy: -144.653437 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -547.831653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.831653 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.050 local terms energy: -138.458518 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.959 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: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -496.849557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.849557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.849557 (E_RNA) where: Base-Base interactions energy: -377.928 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.005 local terms energy: -119.016209 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -602.700060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.700060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700060 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.486 local terms energy: -170.374167 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -50.563 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -594.352654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.352654 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.867 local terms energy: -158.754076 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -595.942145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.942145 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.237 local terms energy: -160.995176 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -595.077042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.077042 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.003 local terms energy: -161.449906 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -573.839846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839846 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.050 local terms energy: -149.992879 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -46.016 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -558.349011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.349011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349011 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.281 local terms energy: -157.556244 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -44.296 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -569.371994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371994 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.004 local terms energy: -138.959429 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -44.774 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: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -553.382471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.382471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.382471 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.607 local terms energy: -150.416608 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -533.349203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.349203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.349203 (E_RNA) where: Base-Base interactions energy: -410.848 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.264 local terms energy: -122.236927 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -40.659 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: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -513.242087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.242087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.242087 (E_RNA) where: Base-Base interactions energy: -387.239 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.563 local terms energy: -125.440883 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -610.130036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.130036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.130036 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.001 local terms energy: -167.237303 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.380 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: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -590.953078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.953078 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.403 local terms energy: -154.996961 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -45.481 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: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -588.901918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.901918 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.124 local terms energy: -159.196252 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -570.726421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726421 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.133 local terms energy: -142.792956 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -19.902 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: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -581.451725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451725 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.245 local terms energy: -156.517527 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -556.514535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514535 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.003 local terms energy: -141.359977 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -555.459714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459714 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.045 local terms energy: -130.067921 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.773 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -550.182515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.182515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.182515 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.281 local terms energy: -142.576211 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -545.157527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.157527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.157527 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.131 local terms energy: -141.441950 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -19.384 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -514.145040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.145040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.145040 (E_RNA) where: Base-Base interactions energy: -388.712 where: short stacking energy: -150.340 Base-Backbone interact. energy: 1.596 local terms energy: -127.028923 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -608.664683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.664683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.664683 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -177.083 Base-Backbone interact. energy: -0.721 local terms energy: -164.340779 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -602.965602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.965602 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.159 local terms energy: -168.823483 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -48.975 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -596.814059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.814059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814059 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.072 local terms energy: -165.668097 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -566.216424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.216424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.216424 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.209 local terms energy: -147.427563 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.635 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: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -582.132539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132539 (E_RNA) where: Base-Base interactions energy: -433.252 where: short stacking energy: -173.072 Base-Backbone interact. energy: -0.598 local terms energy: -148.365751 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -562.081469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.081469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081469 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.002 local terms energy: -149.177016 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -558.156100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.156100 (E_RNA) where: Base-Base interactions energy: -409.055 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.646 local terms energy: -148.454567 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -44.793 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -543.437957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.437957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437957 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.053 local terms energy: -141.564283 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.564 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -554.727213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727213 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.293 local terms energy: -147.365216 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -541.347911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347911 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.290 local terms energy: -139.836836 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -605.829728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.829728 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.001 local terms energy: -164.406222 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -23.862 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: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -588.061890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.061890 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.555 local terms energy: -149.548205 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.387 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: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -595.108855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.108855 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -176.031 Base-Backbone interact. energy: -0.312 local terms energy: -155.675385 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -577.855517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855517 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.005 local terms energy: -147.113527 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.153 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -570.350164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.350164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.350164 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.002 local terms energy: -143.674948 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -24.138 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -567.156632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.156632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.156632 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.080 local terms energy: -141.140983 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -544.851186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.851186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851186 (E_RNA) where: Base-Base interactions energy: -400.113 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.238 local terms energy: -144.500556 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -17.355 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -543.706905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.706905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.706905 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.381 local terms energy: -142.960779 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.281 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: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -523.843766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.843766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.843766 (E_RNA) where: Base-Base interactions energy: -384.563 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.002 local terms energy: -139.279033 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -534.852040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.852040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.852040 (E_RNA) where: Base-Base interactions energy: -394.972 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.752 local terms energy: -139.128183 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -40.038 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: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -601.067182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.067182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067182 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -176.515 Base-Backbone interact. energy: -0.412 local terms energy: -164.163716 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -593.772349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772349 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.008 local terms energy: -159.329286 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -47.743 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -590.017503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017503 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.001 local terms energy: -156.125334 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -575.722877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.722877 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.191 local terms energy: -151.085745 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -568.174903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.174903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174903 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -158.219 Base-Backbone interact. energy: 0.144 local terms energy: -154.371592 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.194 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: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -565.597250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.597250 (E_RNA) where: Base-Base interactions energy: -416.963 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.001 local terms energy: -148.796954 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.482 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: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -559.662345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.662345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662345 (E_RNA) where: Base-Base interactions energy: -408.630 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.285 local terms energy: -150.747232 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -550.108357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.108357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.108357 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.239 local terms energy: -146.184982 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -530.576838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.576838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.576838 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.173 local terms energy: -130.553006 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -37.724 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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -544.135208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.135208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.135208 (E_RNA) where: Base-Base interactions energy: -403.375 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.158 local terms energy: -140.601553 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -606.964489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.964489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964489 (E_RNA) where: Base-Base interactions energy: -446.601 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.001 local terms energy: -160.363112 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -601.263828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.263828 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.045 local terms energy: -166.582317 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -26.684 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -587.663135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.663135 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.016 local terms energy: -160.239516 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -24.863 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -584.894058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894058 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.212 local terms energy: -160.918734 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -571.367252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367252 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.285 local terms energy: -156.182576 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -570.696781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.696781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.696781 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.017 local terms energy: -148.731913 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.273 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: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -543.147381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.147381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147381 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.118 local terms energy: -140.017516 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -46.537 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: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -529.819078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.819078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.819078 (E_RNA) where: Base-Base interactions energy: -386.917 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.163 local terms energy: -142.738693 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.621 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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -536.270432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.270432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.270432 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.709 local terms energy: -139.055653 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -527.289259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.289259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.289259 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.093 local terms energy: -132.929637 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -610.902512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.902512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.902512 (E_RNA) where: Base-Base interactions energy: -442.797 where: short stacking energy: -178.450 Base-Backbone interact. energy: -0.164 local terms energy: -167.941435 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -50.837 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: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -585.349064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.349064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349064 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.943 local terms energy: -157.275347 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -587.425258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.425258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425258 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.006 local terms energy: -159.449101 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -566.802835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.802835 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.289 local terms energy: -150.891777 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -46.748 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -576.578604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578604 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.003 local terms energy: -143.971683 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -17.984 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: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -564.325338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325338 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.338 local terms energy: -147.463280 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -558.286241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.286241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.286241 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.793 local terms energy: -151.653544 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -22.879 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -539.704426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.704426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.704426 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -160.677 Base-Backbone interact. energy: 1.188 local terms energy: -136.441961 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -26.435 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -525.165704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.165704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.165704 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.194 local terms energy: -138.087967 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -498.884304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.884304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.884304 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -148.258 Base-Backbone interact. energy: -0.417 local terms energy: -124.293409 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -37.586 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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -600.211931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211931 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.000 local terms energy: -163.751736 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -587.440996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440996 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.316 local terms energy: -158.265672 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.339 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -587.117175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.117175 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.006 local terms energy: -152.991583 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -44.670 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -573.044514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.044514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.044514 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.006 local terms energy: -162.022521 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.456 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -566.906736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906736 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.045 local terms energy: -140.770800 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -560.101274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.101274 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.006 local terms energy: -142.977387 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -26.609 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -553.152855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.152855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152855 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.002 local terms energy: -146.334194 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -541.347110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347110 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.123 local terms energy: -148.422166 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -550.339551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.339551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.339551 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -156.258 Base-Backbone interact. energy: -1.041 local terms energy: -150.215315 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -44.665 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -499.983916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.983916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.983916 (E_RNA) where: Base-Base interactions energy: -367.237 where: short stacking energy: -135.556 Base-Backbone interact. energy: -0.012 local terms energy: -132.734476 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -39.307 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -600.587653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587653 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -171.671 Base-Backbone interact. energy: -1.376 local terms energy: -161.123528 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -608.191063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.191063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.191063 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -176.883 Base-Backbone interact. energy: -0.156 local terms energy: -167.527641 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -584.770092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770092 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.008 local terms energy: -162.302572 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -46.155 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -573.486165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.486165 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.224 local terms energy: -152.262242 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -570.782723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.782723 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.132 local terms energy: -151.138969 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -46.817 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: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -569.611639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611639 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.455 local terms energy: -145.221478 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -46.671 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -548.712006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.712006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.712006 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.321 local terms energy: -144.167350 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -19.916 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: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -528.484735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.484735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.484735 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.204 local terms energy: -136.510341 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -534.367929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.367929 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.003 local terms energy: -150.335723 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -541.917776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.917776 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.091 local terms energy: -137.447911 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -597.085919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085919 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.008 local terms energy: -166.486042 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -595.695853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.695853 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.216 local terms energy: -160.627703 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -596.882065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.882065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.882065 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.001 local terms energy: -159.249118 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -26.308 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: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -575.277923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.277923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.277923 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.000 local terms energy: -157.242039 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.703 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -567.779211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.779211 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.172 local terms energy: -144.348032 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -44.368 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -572.616900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.616900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616900 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.009 local terms energy: -153.403057 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -567.090858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.090858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090858 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.001 local terms energy: -151.093716 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -538.036197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.036197 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.102 local terms energy: -142.119816 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -533.783489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.783489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.783489 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.070 local terms energy: -132.724113 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -528.742381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.742381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.742381 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.721 local terms energy: -132.335600 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -38.036 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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -601.326796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.326796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326796 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.006 local terms energy: -162.645384 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -596.502137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502137 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.876 local terms energy: -160.381848 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.216 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: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -597.771072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.771072 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -179.097 Base-Backbone interact. energy: -0.150 local terms energy: -164.159503 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.994 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -578.983888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.983888 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -165.854 Base-Backbone interact. energy: 0.075 local terms energy: -156.106896 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.699 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: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -573.356478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.356478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.356478 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.009 local terms energy: -150.584513 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -23.057 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -553.882574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.882574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.882574 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.085 local terms energy: -156.556867 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -565.253029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.253029 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.254 local terms energy: -140.662506 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -515.693099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.693099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.693099 (E_RNA) where: Base-Base interactions energy: -388.826 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.294 local terms energy: -128.636040 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -552.985645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.985645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.985645 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.041 local terms energy: -153.370923 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.001 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -522.129722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.129722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129722 (E_RNA) where: Base-Base interactions energy: -401.564 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.068 local terms energy: -120.497682 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -8.834 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -604.664417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.664417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664417 (E_RNA) where: Base-Base interactions energy: -449.856 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.741 local terms energy: -154.067299 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.785 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -602.111756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.111756 (E_RNA) where: Base-Base interactions energy: -435.977 where: short stacking energy: -174.404 Base-Backbone interact. energy: -0.617 local terms energy: -165.952222 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -27.753 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: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -588.257806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257806 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.002 local terms energy: -164.758765 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -29.478 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -586.374076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374076 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.414 local terms energy: -159.710378 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -561.801250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.801250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.801250 (E_RNA) where: Base-Base interactions energy: -418.406 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.009 local terms energy: -143.386218 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -554.631708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.631708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631708 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.355 local terms energy: -137.406077 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -567.406875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406875 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.002 local terms energy: -160.517751 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -546.394098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.394098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.394098 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.044 local terms energy: -145.418070 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -518.067231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.067231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.067231 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.093 local terms energy: -130.109347 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -539.297043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.297043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297043 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.003 local terms energy: -130.078241 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -46.119 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: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.490358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.490358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.490358 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -179.478 Base-Backbone interact. energy: -0.001 local terms energy: -164.401572 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -602.297355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.297355 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -179.634 Base-Backbone interact. energy: -0.122 local terms energy: -167.269322 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -27.048 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: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -585.745973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.745973 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -180.709 Base-Backbone interact. energy: -0.006 local terms energy: -145.630363 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -21.856 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -586.971957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.971957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971957 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.065 local terms energy: -160.591465 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -26.119 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: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -566.804057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.804057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804057 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.366 local terms energy: -144.032973 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -564.143890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.143890 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.001 local terms energy: -152.256681 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -566.241692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.241692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241692 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.010 local terms energy: -135.589247 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -535.565339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.565339 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.009 local terms energy: -139.717025 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -43.709 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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -536.178118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.178118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.178118 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.259 local terms energy: -134.626410 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -41.294 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -516.278739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.278739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.278739 (E_RNA) where: Base-Base interactions energy: -386.133 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.201 local terms energy: -130.071124 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -607.536894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.536894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.536894 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.588 local terms energy: -166.883800 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -26.467 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: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -599.731348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.731348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.731348 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.056 local terms energy: -158.391792 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.024 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: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -593.175213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.175213 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.001 local terms energy: -166.359726 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -579.477274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477274 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.146 local terms energy: -142.513926 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -40.565 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: 365 Temperature: 1.100000 Total energy: -575.607837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.607837 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.728 local terms energy: -152.572637 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.390 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: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -561.816709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.816709 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.004 local terms energy: -145.432918 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -18.534 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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -556.903169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.903169 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.051 local terms energy: -146.012619 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.287 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -554.311749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.311749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.311749 (E_RNA) where: Base-Base interactions energy: -402.432 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.377 local terms energy: -151.502862 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -18.415 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -535.944744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.944744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.944744 (E_RNA) where: Base-Base interactions energy: -389.362 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.827 local terms energy: -145.755115 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -43.426 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: 365 Temperature: 1.350000 Total energy: -516.704312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.704312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.704312 (E_RNA) where: Base-Base interactions energy: -384.693 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.347 local terms energy: -132.895186 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -605.298813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.298813 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -174.745 Base-Backbone interact. energy: -0.004 local terms energy: -168.063650 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -600.064447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.064447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.064447 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.002 local terms energy: -162.682559 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -587.302944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.302944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302944 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.194 local terms energy: -151.155867 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.388 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: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -567.697754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.697754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.697754 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.001 local terms energy: -149.880818 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -586.181606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.181606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.181606 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.001 local terms energy: -149.334553 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -565.263976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.263976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263976 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.673 local terms energy: -155.837396 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -46.462 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -553.878963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.878963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878963 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.002 local terms energy: -148.544706 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -46.091 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: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -561.193540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.193540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.193540 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.114 local terms energy: -146.118783 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -522.015077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.015077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.015077 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.309 local terms energy: -118.124893 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -537.915078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.915078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.915078 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.720 local terms energy: -124.224812 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -608.625616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.625616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.625616 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -177.394 Base-Backbone interact. energy: -0.211 local terms energy: -164.411139 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -52.337 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: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -605.960046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.960046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.960046 (E_RNA) where: Base-Base interactions energy: -441.183 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.005 local terms energy: -164.772124 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -584.240203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.240203 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.006 local terms energy: -154.808784 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -581.135244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.135244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135244 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.333 local terms energy: -152.817389 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -576.305688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.305688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305688 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.001 local terms energy: -155.467713 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -15.674 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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -570.253616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.253616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.253616 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.001 local terms energy: -152.878619 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -556.114357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.114357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.114357 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.888 local terms energy: -134.876901 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -43.440 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: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -546.958201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.958201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.958201 (E_RNA) where: Base-Base interactions energy: -399.452 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.003 local terms energy: -147.503641 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -47.630 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -515.979939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.979939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.979939 (E_RNA) where: Base-Base interactions energy: -378.343 where: short stacking energy: -139.962 Base-Backbone interact. energy: -1.029 local terms energy: -143.548890 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -502.917983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.917983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.917983 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.268 local terms energy: -120.287666 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -600.536188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536188 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.042 local terms energy: -169.599708 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -593.383508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383508 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.000 local terms energy: -157.470730 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.241 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -582.544255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544255 (E_RNA) where: Base-Base interactions energy: -424.023 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.105 local terms energy: -158.416628 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -573.588403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.588403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588403 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.006 local terms energy: -152.948160 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.614 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -561.457937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.457937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.457937 (E_RNA) where: Base-Base interactions energy: -427.932 where: short stacking energy: -170.729 Base-Backbone interact. energy: 2.975 local terms energy: -136.500162 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -568.016441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.016441 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.116 local terms energy: -154.248966 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -543.292814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.292814 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.576 local terms energy: -124.279428 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -15.943 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: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -545.296434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296434 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -152.166 Base-Backbone interact. energy: -1.490 local terms energy: -141.426453 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -39.855 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -507.547974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.547974 (E_RNA) where: Base-Base interactions energy: -371.888 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.034 local terms energy: -135.626491 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -39.320 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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -543.617759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.617759 (E_RNA) where: Base-Base interactions energy: -404.228 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.212 local terms energy: -140.281733 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -605.290029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.290029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.290029 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -177.621 Base-Backbone interact. energy: -0.417 local terms energy: -167.012070 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.551 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: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -596.693375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693375 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -174.524 Base-Backbone interact. energy: -0.001 local terms energy: -151.120450 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.990 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -593.863213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863213 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -170.180 Base-Backbone interact. energy: 0.404 local terms energy: -160.248148 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -569.606851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.606851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606851 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.001 local terms energy: -158.855136 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -42.820 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -561.876731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.876731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876731 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.576 local terms energy: -148.613230 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -559.557535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.557535 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.403 local terms energy: -150.616520 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -556.093244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093244 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.002 local terms energy: -147.577168 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -534.195317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.195317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.195317 (E_RNA) where: Base-Base interactions energy: -399.863 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.408 local terms energy: -133.924162 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -522.051259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.051259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.051259 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.496 local terms energy: -131.676523 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -41.145 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -529.329967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.329967 (E_RNA) where: Base-Base interactions energy: -407.309 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.015 local terms energy: -122.422767 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.852318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.852318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.852318 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.001 local terms energy: -168.241643 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -595.143628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.143628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.143628 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -177.458 Base-Backbone interact. energy: -0.655 local terms energy: -158.832588 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -585.052183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.052183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.052183 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -174.831 Base-Backbone interact. energy: -0.576 local terms energy: -144.946344 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -575.539184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.539184 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.007 local terms energy: -151.281632 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.232 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -559.714917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.714917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.714917 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.165 local terms energy: -138.429108 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.954 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: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -555.258062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.258062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.258062 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.157 local terms energy: -141.485765 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -556.414881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.414881 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.710 local terms energy: -134.782998 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -556.304818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.304818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304818 (E_RNA) where: Base-Base interactions energy: -398.263 where: short stacking energy: -157.500 Base-Backbone interact. energy: -1.099 local terms energy: -157.375595 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -510.609820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.609820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.609820 (E_RNA) where: Base-Base interactions energy: -376.774 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.876 local terms energy: -132.960518 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -37.495 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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -487.659308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.659308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.659308 (E_RNA) where: Base-Base interactions energy: -358.653 where: short stacking energy: -133.024 Base-Backbone interact. energy: -1.644 local terms energy: -127.362779 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -36.767 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: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -602.604855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.604855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604855 (E_RNA) where: Base-Base interactions energy: -443.545 where: short stacking energy: -175.704 Base-Backbone interact. energy: -0.020 local terms energy: -159.040076 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -598.702280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.702280 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.641 local terms energy: -160.020228 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.820 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -581.689192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.689192 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.638 local terms energy: -162.534155 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.382 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: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -564.764201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.764201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764201 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -160.523 Base-Backbone interact. energy: 0.259 local terms energy: -145.017796 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -43.752 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -575.098217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098217 (E_RNA) where: Base-Base interactions energy: -423.340 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.041 local terms energy: -151.716855 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -47.019 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: 371 Temperature: 1.150000 Total energy: -571.182130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.182130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182130 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.240 local terms energy: -149.149343 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -559.788269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.788269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.788269 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.257 local terms energy: -136.123515 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -553.064256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.064256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.064256 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -162.139 Base-Backbone interact. energy: 1.394 local terms energy: -139.837197 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -514.395357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.395357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.395357 (E_RNA) where: Base-Base interactions energy: -372.871 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.392 local terms energy: -141.401454 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -511.629442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.629442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.629442 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.285 local terms energy: -131.823332 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -594.257179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257179 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.001 local terms energy: -154.838567 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.522 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: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -598.026623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.026623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026623 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.124 local terms energy: -164.773448 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -570.214190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.214190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.214190 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.022 local terms energy: -144.308151 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -41.781 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -576.729815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729815 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.003 local terms energy: -151.215281 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -575.585846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585846 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.123 local terms energy: -150.046010 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -563.459334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.459334 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.115 local terms energy: -143.328838 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -23.167 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -557.801426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.801426 (E_RNA) where: Base-Base interactions energy: -413.403 where: short stacking energy: -161.229 Base-Backbone interact. energy: 0.513 local terms energy: -144.911431 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -14.018 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -545.540787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.540787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540787 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.532 local terms energy: -133.564444 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -542.053358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.053358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.053358 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.105 local terms energy: -139.057045 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -528.224374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.224374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224374 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.794 local terms energy: -121.522455 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -605.283988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283988 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.124 local terms energy: -166.125038 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -580.217621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.217621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217621 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.229 local terms energy: -147.394021 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -572.424697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.424697 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -169.358 Base-Backbone interact. energy: 0.863 local terms energy: -148.966230 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -567.508475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.508475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.508475 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.006 local terms energy: -145.337027 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -48.462 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -568.116886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116886 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.003 local terms energy: -151.157003 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -562.444674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444674 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.244 local terms energy: -139.533391 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.912 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -537.303494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.303494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.303494 (E_RNA) where: Base-Base interactions energy: -400.085 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.002 local terms energy: -137.216565 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -46.295 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -549.657054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.657054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.657054 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.035 local terms energy: -137.078321 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -43.990 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -536.976146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.976146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976146 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.216 local terms energy: -145.561772 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -529.031659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.031659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.031659 (E_RNA) where: Base-Base interactions energy: -384.476 where: short stacking energy: -141.837 Base-Backbone interact. energy: -0.012 local terms energy: -144.543122 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -17.883 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -593.283027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.283027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.283027 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.011 local terms energy: -155.527931 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -607.819627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.819627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.819627 (E_RNA) where: Base-Base interactions energy: -437.901 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.016 local terms energy: -169.902601 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.688 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: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -590.583898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.583898 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -174.185 Base-Backbone interact. energy: -0.010 local terms energy: -151.963745 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -578.227186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227186 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.010 local terms energy: -152.729634 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -563.790938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790938 (E_RNA) where: Base-Base interactions energy: -419.480 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.003 local terms energy: -145.323261 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -552.193868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.193868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.193868 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.001 local terms energy: -144.535542 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -551.725162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725162 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.029 local terms energy: -142.135055 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -41.046 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: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -539.844448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.844448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.844448 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.211 local terms energy: -143.494213 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -42.731 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -538.226651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.226651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.226651 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -152.984 Base-Backbone interact. energy: -1.312 local terms energy: -136.329860 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -545.090439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.090439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.090439 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.002 local terms energy: -147.808587 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -603.762809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.762809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.762809 (E_RNA) where: Base-Base interactions energy: -441.797 where: short stacking energy: -176.521 Base-Backbone interact. energy: -0.819 local terms energy: -161.146390 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -597.454282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.454282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454282 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.461 local terms energy: -157.151783 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -24.374 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: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -597.797935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797935 (E_RNA) where: Base-Base interactions energy: -438.301 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.002 local terms energy: -159.494890 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -46.222 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -583.572475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.572475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.572475 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.343 local terms energy: -159.848190 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.734 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -567.685657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.685657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685657 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.880 local terms energy: -146.606078 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -546.849692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.849692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.849692 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.292 local terms energy: -141.439235 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -25.791 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -531.547798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.547798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.547798 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.834 local terms energy: -136.701812 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -19.971 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -532.154171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.154171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.154171 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -153.110 Base-Backbone interact. energy: -1.580 local terms energy: -137.184968 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -21.865 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -523.448523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.448523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.448523 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.183 local terms energy: -131.473359 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -533.273969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.273969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.273969 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.953 local terms energy: -140.157054 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -22.901 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -597.052698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052698 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.423 local terms energy: -159.096281 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -589.038617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.038617 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.528 local terms energy: -158.514536 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -585.814041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.814041 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.156 local terms energy: -157.059462 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -580.568781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.568781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568781 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.100 local terms energy: -153.533264 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -575.371961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.371961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371961 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.013 local terms energy: -144.320765 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -566.383041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.383041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.383041 (E_RNA) where: Base-Base interactions energy: -403.041 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.229 local terms energy: -163.113223 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -546.440554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.440554 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.050 local terms energy: -137.735428 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -557.050182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.050182 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.042 local terms energy: -142.165804 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.771 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: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -515.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598654 (E_RNA) where: Base-Base interactions energy: -386.486 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.688 local terms energy: -128.424809 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -543.310279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.310279 (E_RNA) where: Base-Base interactions energy: -405.679 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.272 local terms energy: -138.364161 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -604.035404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.035404 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -177.680 Base-Backbone interact. energy: -0.082 local terms energy: -169.933434 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -26.039 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: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -585.046014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046014 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.643 local terms energy: -149.765122 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.899 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -598.993262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.993262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.993262 (E_RNA) where: Base-Base interactions energy: -446.225 where: short stacking energy: -179.002 Base-Backbone interact. energy: -0.085 local terms energy: -152.684026 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.098 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -590.604005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604005 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.002 local terms energy: -161.579926 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -25.918 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -572.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793968 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.333 local terms energy: -154.414262 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -24.299 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -564.717466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.717466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717466 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.279 local terms energy: -141.689236 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -555.780732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780732 (E_RNA) where: Base-Base interactions energy: -406.110 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.282 local terms energy: -149.388398 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -41.638 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: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -553.549032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549032 (E_RNA) where: Base-Base interactions energy: -409.827 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.571 local terms energy: -143.150899 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -21.932 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -540.939977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.939977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.939977 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.029 local terms energy: -136.046795 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -512.675462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.675462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.675462 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.060 local terms energy: -123.366301 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -21.179 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: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -603.463735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.463735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.463735 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.001 local terms energy: -160.053399 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -600.807696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.807696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807696 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -177.218 Base-Backbone interact. energy: 0.050 local terms energy: -163.691380 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -587.621728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.621728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.621728 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.298 local terms energy: -154.634144 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -46.984 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: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -593.363675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.363675 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.169 local terms energy: -157.641198 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.385 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: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -568.533533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533533 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.588 local terms energy: -142.772062 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.872 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -575.262133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.262133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262133 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.072 local terms energy: -151.641318 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.504 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -543.929661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.929661 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.004 local terms energy: -143.463257 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -552.321253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321253 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.004 local terms energy: -140.213540 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -540.282395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.282395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282395 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.082 local terms energy: -133.491863 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -525.229156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.229156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.229156 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.033 local terms energy: -132.368340 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -601.943549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.943549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.943549 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.366 local terms energy: -161.455621 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -593.939057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939057 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.006 local terms energy: -161.853654 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -598.495739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.495739 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.512 local terms energy: -162.394330 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -570.113919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.113919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.113919 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.017 local terms energy: -140.767359 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -569.615169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.615169 (E_RNA) where: Base-Base interactions energy: -416.653 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.006 local terms energy: -152.956593 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -27.366 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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -561.828603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.828603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.828603 (E_RNA) where: Base-Base interactions energy: -417.035 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.280 local terms energy: -145.097340 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -546.339737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.339737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.339737 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.001 local terms energy: -142.540487 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -547.292975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.292975 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.522 local terms energy: -134.869037 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -533.367573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.367573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.367573 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.577 local terms energy: -129.899752 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -533.646947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.646947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.646947 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -153.571 Base-Backbone interact. energy: 2.081 local terms energy: -137.821909 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.603 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -599.800662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.800662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.800662 (E_RNA) where: Base-Base interactions energy: -431.473 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.280 local terms energy: -168.192825 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -27.253 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: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -592.544200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544200 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.796 local terms energy: -157.098526 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -592.016755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016755 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.001 local terms energy: -157.745782 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -45.892 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: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -572.658599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658599 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.326 local terms energy: -141.081288 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -562.566210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.566210 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.017 local terms energy: -153.926193 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -43.093 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: 380 Temperature: 1.150000 Total energy: -559.604026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.604026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604026 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.098 local terms energy: -133.623260 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -18.995 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -551.115280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.115280 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.116 local terms energy: -131.791521 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.620 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: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -554.071360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.071360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.071360 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.009 local terms energy: -142.341381 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -48.386 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: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -542.972385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.972385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.972385 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.051 local terms energy: -139.430914 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -534.601053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.601053 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.016 local terms energy: -136.024072 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -44.211 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: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -593.177824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.177824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177824 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.003 local terms energy: -160.053724 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.568 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -598.546663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546663 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.001 local terms energy: -156.144130 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.267 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: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -587.884978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884978 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -177.709 Base-Backbone interact. energy: -0.300 local terms energy: -154.174009 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -581.478131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478131 (E_RNA) where: Base-Base interactions energy: -431.223 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.009 local terms energy: -150.246323 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -46.950 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: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -569.231024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231024 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.072 local terms energy: -142.647578 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.661 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: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -562.376961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.376961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.376961 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.383 local terms energy: -137.573485 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.085 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -553.561665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.561665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.561665 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.229 local terms energy: -141.846700 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -558.362808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.362808 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.123 local terms energy: -152.097127 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -543.934604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.934604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.934604 (E_RNA) where: Base-Base interactions energy: -398.196 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.591 local terms energy: -145.147482 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.577 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -538.295637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295637 (E_RNA) where: Base-Base interactions energy: -399.885 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.049 local terms energy: -138.360765 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -44.972 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: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -605.753872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.753872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.753872 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.043 local terms energy: -166.495565 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -593.771253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.771253 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.005 local terms energy: -153.728279 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -46.697 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: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -598.305521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.305521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305521 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.759 local terms energy: -163.125165 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -576.235389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.235389 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.061 local terms energy: -153.620748 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -19.888 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: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -577.996005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.996005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.996005 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.008 local terms energy: -157.815060 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -23.586 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -563.465104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.465104 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.290 local terms energy: -148.722435 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -553.882412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.882412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.882412 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.792 local terms energy: -144.838110 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -533.069357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.069357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.069357 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.294 local terms energy: -135.900155 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.935 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -552.387899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.387899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387899 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.001 local terms energy: -134.999887 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -510.406314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.406314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.406314 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -146.558 Base-Backbone interact. energy: -0.790 local terms energy: -121.130234 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -38.804 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: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -601.891059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891059 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.248 local terms energy: -163.717040 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.046 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: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.890404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890404 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.022 local terms energy: -166.549288 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.101292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.101292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101292 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.043 local terms energy: -158.691520 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -590.647488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.647488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.647488 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -176.185 Base-Backbone interact. energy: -0.331 local terms energy: -156.229665 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -18.973 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: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -568.413257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413257 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.002 local terms energy: -146.609704 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -565.571612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.571612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.571612 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.001 local terms energy: -149.664203 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.486 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: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -566.267550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.267550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267550 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.157 local terms energy: -151.785660 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -15.473 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: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -548.481216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.481216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.481216 (E_RNA) where: Base-Base interactions energy: -400.176 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.406 local terms energy: -147.899576 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -44.574 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -540.236039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.236039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.236039 (E_RNA) where: Base-Base interactions energy: -399.002 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.232 local terms energy: -141.002300 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -522.098321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.098321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098321 (E_RNA) where: Base-Base interactions energy: -379.629 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.052 local terms energy: -142.417133 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -602.765495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.765495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765495 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.000 local terms energy: -165.030949 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -600.285257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285257 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.041 local terms energy: -165.710231 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.650 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: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -592.052482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.052482 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.289 local terms energy: -164.259393 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -574.356260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356260 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.280 local terms energy: -139.774662 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -570.437654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.437654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437654 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.002 local terms energy: -140.416773 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.206 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -568.029280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.029280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.029280 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.022 local terms energy: -146.951724 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -567.588927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.588927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588927 (E_RNA) where: Base-Base interactions energy: -421.197 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.004 local terms energy: -147.938616 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -541.335333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.335333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.335333 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.498 local terms energy: -140.742414 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -538.116776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.116776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.116776 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.042 local terms energy: -127.028672 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -495.008237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.008237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.008237 (E_RNA) where: Base-Base interactions energy: -373.140 where: short stacking energy: -144.597 Base-Backbone interact. energy: 0.055 local terms energy: -123.860042 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -611.088226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.088226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.088226 (E_RNA) where: Base-Base interactions energy: -444.406 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.000 local terms energy: -166.682069 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -592.206727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206727 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -174.571 Base-Backbone interact. energy: -0.002 local terms energy: -155.222921 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -589.257863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257863 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -175.491 Base-Backbone interact. energy: -0.072 local terms energy: -157.347581 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.860 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -583.660193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660193 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.448 local terms energy: -161.809706 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -24.532 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -569.866568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866568 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.156 local terms energy: -148.559071 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -577.199494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.199494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.199494 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.591 local terms energy: -146.786211 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -21.551 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -563.228839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228839 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.007 local terms energy: -146.538737 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -550.365704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365704 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.053 local terms energy: -145.413466 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.425 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: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -552.147936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.147936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147936 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.678 local terms energy: -143.205524 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -470.631617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.631617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.631617 (E_RNA) where: Base-Base interactions energy: -344.815 where: short stacking energy: -127.518 Base-Backbone interact. energy: -0.853 local terms energy: -127.758686 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -607.311895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.311895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311895 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.042 local terms energy: -169.832556 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.915 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: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -599.985875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.985875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985875 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -177.195 Base-Backbone interact. energy: -0.001 local terms energy: -156.338580 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -589.257441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257441 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.816 local terms energy: -158.171488 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -577.672480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672480 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.012 local terms energy: -155.907534 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -21.032 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: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -579.594585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594585 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.280 local terms energy: -153.884636 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.693 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: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -579.637321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.637321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637321 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.231 local terms energy: -157.337607 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -552.575792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.575792 (E_RNA) where: Base-Base interactions energy: -410.496 where: short stacking energy: -164.706 Base-Backbone interact. energy: 0.088 local terms energy: -142.754406 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -553.968824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.968824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.968824 (E_RNA) where: Base-Base interactions energy: -411.662 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.163 local terms energy: -142.144181 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -562.291760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.291760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291760 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.017 local terms energy: -145.736705 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -499.348729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.348729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.348729 (E_RNA) where: Base-Base interactions energy: -363.112 where: short stacking energy: -137.735 Base-Backbone interact. energy: -0.173 local terms energy: -137.049076 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -617.581501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.581501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.581501 (E_RNA) where: Base-Base interactions energy: -451.938 where: short stacking energy: -179.172 Base-Backbone interact. energy: -0.277 local terms energy: -165.366453 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -596.226686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.226686 (E_RNA) where: Base-Base interactions energy: -437.633 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.002 local terms energy: -158.591488 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.902 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -585.053713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.053713 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.105 local terms energy: -157.617738 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -579.342674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342674 (E_RNA) where: Base-Base interactions energy: -426.034 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.080 local terms energy: -153.227966 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -572.997253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.997253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.997253 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.282 local terms energy: -141.479250 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -566.112519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112519 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -163.255 Base-Backbone interact. energy: 0.246 local terms energy: -153.019434 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -569.420761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.420761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420761 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.010 local terms energy: -149.753861 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -549.497216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.497216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497216 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.008 local terms energy: -145.778668 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -534.530052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.530052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.530052 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.046 local terms energy: -139.535324 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -41.864 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -513.481763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.481763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.481763 (E_RNA) where: Base-Base interactions energy: -375.027 where: short stacking energy: -144.867 Base-Backbone interact. energy: 0.321 local terms energy: -138.776134 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -609.609664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.609664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.609664 (E_RNA) where: Base-Base interactions energy: -443.401 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.776 local terms energy: -165.432796 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -25.253 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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -610.912023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.912023 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -181.867 Base-Backbone interact. energy: -0.004 local terms energy: -168.884802 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -590.719100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.719100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719100 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.919 local terms energy: -156.348551 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -577.297530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.297530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297530 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.399 local terms energy: -149.435791 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.340 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -572.902971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.902971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.902971 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.025 local terms energy: -152.664926 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -45.316 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: 388 Temperature: 1.150000 Total energy: -572.489577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.489577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489577 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.003 local terms energy: -139.422753 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.186 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: 388 Temperature: 1.200000 Total energy: -558.721980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.721980 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.165 local terms energy: -146.041127 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -557.555706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.555706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.555706 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.063 local terms energy: -146.896723 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -46.000 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -523.181281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.181281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.181281 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -143.687 Base-Backbone interact. energy: -0.251 local terms energy: -133.902735 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -40.355 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: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -532.020341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.020341 (E_RNA) where: Base-Base interactions energy: -394.545 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.001 local terms energy: -137.474003 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -612.426537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.426537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.426537 (E_RNA) where: Base-Base interactions energy: -445.867 where: short stacking energy: -181.193 Base-Backbone interact. energy: -0.000 local terms energy: -166.558790 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -595.925169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.925169 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.280 local terms energy: -164.985653 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -583.461746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461746 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.003 local terms energy: -157.452052 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -584.516153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.516153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516153 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.160 local terms energy: -151.290811 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -50.914 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: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -590.285400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.285400 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.379 local terms energy: -159.663591 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.476 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -566.666523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666523 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.004 local terms energy: -151.092514 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -560.615241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.615241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.615241 (E_RNA) where: Base-Base interactions energy: -415.711 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.335 local terms energy: -144.568611 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -553.071796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.071796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.071796 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.510 local terms energy: -143.505150 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.476 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: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -545.590851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590851 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.127 local terms energy: -123.186637 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -537.863559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.863559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.863559 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.397 local terms energy: -138.354930 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -606.863737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.863737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.863737 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.441 local terms energy: -160.278389 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -601.086316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086316 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.000 local terms energy: -164.629923 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -591.535838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535838 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.137 local terms energy: -158.923190 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.235 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: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -580.329279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.329279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.329279 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.015 local terms energy: -156.253212 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -578.723419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.723419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.723419 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.294 local terms energy: -155.170474 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.822 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -579.434024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.434024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.434024 (E_RNA) where: Base-Base interactions energy: -426.773 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.330 local terms energy: -153.773003 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -566.665615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.665615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665615 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.001 local terms energy: -149.665294 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -548.202806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.202806 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.368 local terms energy: -140.062910 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -531.719287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.719287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.719287 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.072 local terms energy: -146.150207 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -542.527454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.527454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.527454 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.454 local terms energy: -127.815326 where: bonds (distance) C4'-P energy: -8.229 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -608.050770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.050770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.050770 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -178.546 Base-Backbone interact. energy: -0.002 local terms energy: -167.724596 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -591.183251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.183251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.183251 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.005 local terms energy: -160.319383 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.857 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: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -595.017648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017648 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.827 local terms energy: -158.706414 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -590.041815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041815 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.544 local terms energy: -157.789137 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -26.119 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -573.480075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.480075 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.013 local terms energy: -154.117379 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -552.286379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.286379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286379 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.002 local terms energy: -142.079207 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -572.415611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.415611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.415611 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.120 local terms energy: -143.500381 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -554.794484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794484 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.007 local terms energy: -142.369577 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -43.673 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -537.814563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.814563 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.008 local terms energy: -146.994756 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.550 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: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -514.165674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.165674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.165674 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.012 local terms energy: -124.952478 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -597.962062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962062 (E_RNA) where: Base-Base interactions energy: -445.080 where: short stacking energy: -175.840 Base-Backbone interact. energy: -0.001 local terms energy: -152.881045 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -605.195405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.195405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195405 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -177.374 Base-Backbone interact. energy: -0.233 local terms energy: -163.013118 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -593.151114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.151114 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.134 local terms energy: -157.188511 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.277 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: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -578.757974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.757974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757974 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.343 local terms energy: -159.332263 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -566.959177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.959177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.959177 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.239 local terms energy: -149.435726 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -562.167003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.167003 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.420 local terms energy: -144.370498 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -557.225169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225169 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.124 local terms energy: -148.113096 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -567.667247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.667247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667247 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.005 local terms energy: -142.305974 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -520.521023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.521023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.521023 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.003 local terms energy: -139.251112 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -41.660 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -516.610117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.610117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610117 (E_RNA) where: Base-Base interactions energy: -386.460 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.486 local terms energy: -129.664368 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -605.558388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.558388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.558388 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -179.447 Base-Backbone interact. energy: -0.539 local terms energy: -165.625907 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -602.105967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105967 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -177.387 Base-Backbone interact. energy: -0.710 local terms energy: -168.880965 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.760 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: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -587.406777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.406777 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.009 local terms energy: -161.617444 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -571.983502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.983502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.983502 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.002 local terms energy: -148.436045 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.466 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -576.222896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222896 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.142 local terms energy: -153.662638 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -558.615319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.615319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.615319 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.192 local terms energy: -148.333571 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -557.082132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.082132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082132 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.052 local terms energy: -144.885447 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -565.791014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791014 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.035 local terms energy: -147.538237 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -21.957 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -534.393747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.393747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.393747 (E_RNA) where: Base-Base interactions energy: -408.330 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.632 local terms energy: -125.431975 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -514.655861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.655861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.655861 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -137.396 Base-Backbone interact. energy: 0.155 local terms energy: -141.922111 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -42.425 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -599.371376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.371376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371376 (E_RNA) where: Base-Base interactions energy: -445.547 where: short stacking energy: -176.673 Base-Backbone interact. energy: -0.123 local terms energy: -153.702119 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.831 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -592.701489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.701489 (E_RNA) where: Base-Base interactions energy: -440.773 where: short stacking energy: -176.617 Base-Backbone interact. energy: 0.095 local terms energy: -152.023332 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.270 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -592.083778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083778 (E_RNA) where: Base-Base interactions energy: -435.168 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.003 local terms energy: -159.856066 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.171 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: 2.944 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -582.109784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.109784 (E_RNA) where: Base-Base interactions energy: -430.778 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.239 local terms energy: -151.093645 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -575.655795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655795 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.612 local terms energy: -158.687432 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -561.199639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.199639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.199639 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.001 local terms energy: -147.870573 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -549.798231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.798231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.798231 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.277 local terms energy: -140.213494 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -549.281744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.281744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.281744 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.294 local terms energy: -136.348990 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -42.740 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -527.980805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.980805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.980805 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -146.964 Base-Backbone interact. energy: 0.261 local terms energy: -135.896834 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -536.032194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.032194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.032194 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.413 local terms energy: -129.920017 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -603.943569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.943569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943569 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.139 local terms energy: -166.146938 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -24.880 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: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -598.076232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.076232 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -175.777 Base-Backbone interact. energy: 0.198 local terms energy: -160.034831 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -582.718366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718366 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.001 local terms energy: -155.641494 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -580.561727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.561727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.561727 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.001 local terms energy: -162.920195 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -564.247461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.247461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.247461 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.047 local terms energy: -145.276391 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -43.119 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -585.142140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.142140 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -175.598 Base-Backbone interact. energy: -0.183 local terms energy: -149.916328 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -546.913409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913409 (E_RNA) where: Base-Base interactions energy: -409.637 where: short stacking energy: -156.684 Base-Backbone interact. energy: 0.127 local terms energy: -137.403796 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -542.382633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.382633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.382633 (E_RNA) where: Base-Base interactions energy: -404.620 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.622 local terms energy: -137.140103 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -545.691641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.691641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.691641 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.278 local terms energy: -150.596585 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.313 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: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -536.019740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.019740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.019740 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.092 local terms energy: -153.558057 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.742 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: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -602.337032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337032 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -174.560 Base-Backbone interact. energy: -0.002 local terms energy: -161.223398 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.838 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: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -594.985608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985608 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.122 local terms energy: -168.922043 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.284 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: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -596.667350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667350 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.000 local terms energy: -161.275064 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -588.515422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515422 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.575 local terms energy: -160.017532 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -28.197 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: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -580.777955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.777955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777955 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -172.624 Base-Backbone interact. energy: -0.002 local terms energy: -156.924291 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -550.817197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.817197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817197 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.000 local terms energy: -138.539190 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -560.814611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.814611 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.119 local terms energy: -160.382928 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.894 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: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -542.204329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.204329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204329 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.147 local terms energy: -148.249162 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -41.444 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: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -529.228727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.228727 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.268 local terms energy: -139.721690 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -43.381 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -519.910567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.910567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.910567 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.005 local terms energy: -141.371921 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.667 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -602.772987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.772987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.772987 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.454 local terms energy: -165.344058 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -49.757 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: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.253537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.253537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253537 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -178.930 Base-Backbone interact. energy: -0.076 local terms energy: -158.823434 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -588.108404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.108404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108404 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.248 local terms energy: -152.570955 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -587.487381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.487381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.487381 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.001 local terms energy: -159.264447 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.212 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: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -571.004293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004293 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.008 local terms energy: -149.613852 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.631 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: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -568.558988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558988 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.001 local terms energy: -158.664354 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.681 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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -575.971572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.971572 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.052 local terms energy: -153.965277 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -46.819 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -551.235091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.235091 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.692 local terms energy: -142.506534 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -535.293582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.293582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293582 (E_RNA) where: Base-Base interactions energy: -390.399 where: short stacking energy: -152.857 Base-Backbone interact. energy: 0.839 local terms energy: -145.734100 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -42.922 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -550.012463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.012463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.012463 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.008 local terms energy: -144.105566 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.816 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: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -602.080350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.080350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.080350 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -175.745 Base-Backbone interact. energy: -0.046 local terms energy: -162.593489 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -23.161 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: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -604.636761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.636761 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -176.599 Base-Backbone interact. energy: -0.293 local terms energy: -164.474712 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -594.894785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894785 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -172.647 Base-Backbone interact. energy: -1.201 local terms energy: -155.296388 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.467 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -598.319876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.319876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.319876 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -178.486 Base-Backbone interact. energy: -0.041 local terms energy: -160.805722 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -570.087769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087769 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.005 local terms energy: -153.344607 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -561.441695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.441695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441695 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.577 local terms energy: -144.473523 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -558.977718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.977718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.977718 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.010 local terms energy: -140.739710 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -548.230330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230330 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.289 local terms energy: -137.963977 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.511 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -547.481796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.481796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.481796 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.171 local terms energy: -140.727005 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -521.976383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.976383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.976383 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -142.036 Base-Backbone interact. energy: 1.927 local terms energy: -130.260716 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -607.146859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.146859 (E_RNA) where: Base-Base interactions energy: -445.027 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.598 local terms energy: -161.522508 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -46.682 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: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -595.150669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.150669 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -175.966 Base-Backbone interact. energy: -0.003 local terms energy: -169.733935 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -608.264180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.264180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.264180 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -178.607 Base-Backbone interact. energy: -1.042 local terms energy: -166.903130 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.202 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: 399 Temperature: 1.050000 Total energy: -584.809030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.809030 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -167.278 Base-Backbone interact. energy: 0.393 local terms energy: -156.474602 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -47.111 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -564.103920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.103920 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.001 local terms energy: -148.049327 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -567.772523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.772523 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.004 local terms energy: -144.316110 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -46.582 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -564.563913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.563913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563913 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.244 local terms energy: -147.715169 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.396 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -511.029019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.029019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.029019 (E_RNA) where: Base-Base interactions energy: -375.211 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.088 local terms energy: -135.729993 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -43.357 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -545.108696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.108696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.108696 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.676 local terms energy: -140.344523 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -532.165910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.165910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.165910 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.685 local terms energy: -136.116835 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -602.528369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.528369 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -176.024 Base-Backbone interact. energy: -0.001 local terms energy: -161.246656 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.357 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -599.460549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.460549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.460549 (E_RNA) where: Base-Base interactions energy: -442.626 where: short stacking energy: -175.728 Base-Backbone interact. energy: -0.310 local terms energy: -156.524586 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -580.098053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.098053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098053 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.741 local terms energy: -158.999846 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -23.772 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: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -597.009584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.009584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.009584 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -179.524 Base-Backbone interact. energy: -0.280 local terms energy: -153.358992 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -573.232997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.232997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232997 (E_RNA) where: Base-Base interactions energy: -420.400 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.014 local terms energy: -152.819018 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -47.734 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: 400 Temperature: 1.150000 Total energy: -569.129747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.129747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129747 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.040 local terms energy: -147.000628 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -21.946 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: 400 Temperature: 1.200000 Total energy: -572.704596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.704596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.704596 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.698 local terms energy: -154.858381 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -508.063063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.063063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063063 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -148.684 Base-Backbone interact. energy: 0.933 local terms energy: -132.877377 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -530.968303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.968303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.968303 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.316 local terms energy: -143.682393 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -553.525164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.525164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.525164 (E_RNA) where: Base-Base interactions energy: -421.019 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.212 local terms energy: -132.294344 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -609.325558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.325558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.325558 (E_RNA) where: Base-Base interactions energy: -446.663 where: short stacking energy: -175.118 Base-Backbone interact. energy: -0.178 local terms energy: -162.484949 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -590.720846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720846 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.111 local terms energy: -152.472875 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -577.503557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.503557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.503557 (E_RNA) where: Base-Base interactions energy: -425.646 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.293 local terms energy: -153.061091 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -592.174268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.174268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174268 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.001 local terms energy: -157.437214 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -581.404654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.404654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.404654 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.001 local terms energy: -156.433375 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.124 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -561.736793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.736793 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.549 local terms energy: -139.863409 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -551.724236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.724236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724236 (E_RNA) where: Base-Base interactions energy: -405.725 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.921 local terms energy: -145.242383 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -516.245231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.245231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.245231 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -148.746 Base-Backbone interact. energy: 0.201 local terms energy: -122.691806 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.522 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: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -517.077762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.077762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.077762 (E_RNA) where: Base-Base interactions energy: -390.249 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.043 local terms energy: -128.109113 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -530.024499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.024499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.024499 (E_RNA) where: Base-Base interactions energy: -391.552 where: short stacking energy: -148.128 Base-Backbone interact. energy: -0.009 local terms energy: -139.415843 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -613.754086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.754086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.754086 (E_RNA) where: Base-Base interactions energy: -446.435 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.371 local terms energy: -167.262338 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -600.501286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.501286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.501286 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -177.907 Base-Backbone interact. energy: -0.209 local terms energy: -154.005135 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -579.981962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981962 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.154 local terms energy: -155.826936 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -46.377 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: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -579.499322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.499322 (E_RNA) where: Base-Base interactions energy: -423.980 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.595 local terms energy: -155.368504 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -574.793776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.793776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.793776 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.172 local terms energy: -149.988909 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -560.022776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.022776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.022776 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.081 local terms energy: -144.718445 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -519.964426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.964426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.964426 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -150.747 Base-Backbone interact. energy: 0.417 local terms energy: -126.890790 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -553.118623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.118623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118623 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -167.798 Base-Backbone interact. energy: 1.083 local terms energy: -133.673978 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -540.769473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.769473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.769473 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.062 local terms energy: -151.442778 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -43.822 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -530.456233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.456233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.456233 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.138 local terms energy: -134.387927 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -591.094587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.094587 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.281 local terms energy: -159.776983 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.094 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: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -591.869487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.869487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869487 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.437 local terms energy: -156.415557 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -593.676427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.676427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676427 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.295 local terms energy: -158.363520 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -576.497926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497926 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.054 local terms energy: -157.927484 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -587.668677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.668677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668677 (E_RNA) where: Base-Base interactions energy: -419.278 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.000 local terms energy: -168.390722 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -532.917370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.917370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.917370 (E_RNA) where: Base-Base interactions energy: -396.685 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.133 local terms energy: -136.099406 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -542.073925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.073925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073925 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.013 local terms energy: -132.169381 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -562.070315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.070315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.070315 (E_RNA) where: Base-Base interactions energy: -413.028 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.002 local terms energy: -149.040894 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -20.231 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -525.839131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.839131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839131 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.027 local terms energy: -128.345042 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -519.921389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.921389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.921389 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.598 local terms energy: -139.331819 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -40.995 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: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -610.708443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.708443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.708443 (E_RNA) where: Base-Base interactions energy: -441.184 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.127 local terms energy: -169.397148 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -28.362 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: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -590.771345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771345 (E_RNA) where: Base-Base interactions energy: -431.834 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.001 local terms energy: -158.936407 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -25.348 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -595.035599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.035599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035599 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.085 local terms energy: -157.726137 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -580.569787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.569787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569787 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.051 local terms energy: -154.119269 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -578.700679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700679 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.447 local terms energy: -147.875912 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -48.416 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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -531.565286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.565286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.565286 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.041 local terms energy: -133.630362 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -563.316204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.316204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.316204 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.516 local terms energy: -138.249692 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -42.801 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: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -529.142215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.142215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.142215 (E_RNA) where: Base-Base interactions energy: -401.760 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.297 local terms energy: -127.085343 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -522.037138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.037138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.037138 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.079 local terms energy: -131.142831 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -19.110 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: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -536.349731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.349731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.349731 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.031 local terms energy: -137.811545 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -41.458 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: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -610.691173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.691173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.691173 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.000 local terms energy: -168.567159 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -607.748139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.748139 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.688 local terms energy: -169.510507 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -584.439488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.439488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.439488 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.000 local terms energy: -160.030341 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -46.963 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: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -583.030180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.030180 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.575 local terms energy: -158.591111 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -574.201544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.201544 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -171.201 Base-Backbone interact. energy: 1.201 local terms energy: -146.638047 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -24.690 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: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -568.993291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.993291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.993291 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.024 local terms energy: -163.151313 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.169 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: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -551.717597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.717597 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.806 local terms energy: -129.471375 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.895 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -550.043875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043875 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.969 local terms energy: -133.198378 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -535.731017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.731017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.731017 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.150 local terms energy: -146.116998 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -537.830670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.830670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830670 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.609 local terms energy: -127.926306 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -600.934170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.934170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.934170 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.000 local terms energy: -171.917124 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -607.076691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.076691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.076691 (E_RNA) where: Base-Base interactions energy: -447.951 where: short stacking energy: -177.087 Base-Backbone interact. energy: -0.005 local terms energy: -159.121246 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -585.667570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.667570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.667570 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.003 local terms energy: -156.180614 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -578.604736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604736 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.001 local terms energy: -151.164584 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -564.363792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.363792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363792 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.049 local terms energy: -158.015208 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.574 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -560.479518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479518 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.124 local terms energy: -144.818788 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -25.880 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: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -558.101950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.101950 (E_RNA) where: Base-Base interactions energy: -402.335 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.000 local terms energy: -155.904608 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.496 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: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -535.418819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.418819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.418819 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.134 local terms energy: -132.599274 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -550.365210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365210 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.579 local terms energy: -141.162811 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -528.685234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.685234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.685234 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.793 local terms energy: -129.775326 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -605.959080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959080 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.055 local terms energy: -168.673349 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -593.084458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.084458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084458 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.617 local terms energy: -162.501568 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.793 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: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -595.313178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.313178 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.592 local terms energy: -159.453985 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.783 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -589.185746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185746 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.043 local terms energy: -149.776491 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.688 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -570.031263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.031263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031263 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.289 local terms energy: -144.562777 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -43.648 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -565.102637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.102637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102637 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.123 local terms energy: -145.903962 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -549.244330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.244330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.244330 (E_RNA) where: Base-Base interactions energy: -407.104 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.281 local terms energy: -141.859259 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -43.800 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -532.395297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.395297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.395297 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.237 local terms energy: -128.386106 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -503.058484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.058484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.058484 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.161 local terms energy: -133.558850 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -510.332758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.332758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.332758 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.036 local terms energy: -118.927488 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -40.004 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.331722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331722 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.241 local terms energy: -166.767133 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -600.206174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.206174 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.035 local terms energy: -163.254437 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -597.982858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.982858 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.001 local terms energy: -164.280348 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -584.524836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524836 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.028 local terms energy: -152.821175 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -574.375192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.375192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.375192 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.819 local terms energy: -160.290466 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -28.559 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: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -557.450715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.450715 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.000 local terms energy: -145.150935 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.857 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: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -548.025050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.025050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.025050 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.708 local terms energy: -139.971597 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -543.785193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.785193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.785193 (E_RNA) where: Base-Base interactions energy: -413.785 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.004 local terms energy: -129.995352 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -524.118651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.118651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.118651 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.008 local terms energy: -123.303824 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -40.934 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: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -517.655024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.655024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.655024 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -151.456 Base-Backbone interact. energy: 0.267 local terms energy: -119.077629 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -613.296375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.296375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.296375 (E_RNA) where: Base-Base interactions energy: -443.422 where: short stacking energy: -178.080 Base-Backbone interact. energy: -0.042 local terms energy: -169.832187 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -602.959863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959863 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.001 local terms energy: -171.341489 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -584.656452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.656452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656452 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.001 local terms energy: -151.582315 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -596.523156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.523156 (E_RNA) where: Base-Base interactions energy: -439.426 where: short stacking energy: -178.066 Base-Backbone interact. energy: -0.294 local terms energy: -156.839772 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -577.731162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.731162 (E_RNA) where: Base-Base interactions energy: -424.676 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.052 local terms energy: -154.181842 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.266 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: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -584.669271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669271 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.076 local terms energy: -165.286748 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -555.865561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.865561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.865561 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.438 local terms energy: -146.910007 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -45.142 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -548.548957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548957 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -153.876 Base-Backbone interact. energy: 0.090 local terms energy: -141.277047 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -551.648695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.648695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.648695 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.001 local terms energy: -132.456421 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.921 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: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -511.969901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.969901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.969901 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -151.731 Base-Backbone interact. energy: 0.811 local terms energy: -120.549431 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -614.132310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.132310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.132310 (E_RNA) where: Base-Base interactions energy: -447.662 where: short stacking energy: -180.986 Base-Backbone interact. energy: -0.004 local terms energy: -166.466694 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.052 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: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -604.844448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.844448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.844448 (E_RNA) where: Base-Base interactions energy: -447.431 where: short stacking energy: -182.418 Base-Backbone interact. energy: -0.000 local terms energy: -157.769391 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -597.354932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.354932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.354932 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -174.196 Base-Backbone interact. energy: -0.241 local terms energy: -158.442892 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -584.197948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.197948 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.159 local terms energy: -148.910476 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -580.847232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.847232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847232 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.003 local terms energy: -156.716671 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -566.427048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.427048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427048 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.319 local terms energy: -147.393481 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -557.924901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.924901 (E_RNA) where: Base-Base interactions energy: -415.648 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.244 local terms energy: -142.032479 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -17.134 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: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -548.066907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.066907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.066907 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.168 local terms energy: -143.242204 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -43.330 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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -526.313483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.313483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313483 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.217 local terms energy: -139.187069 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -533.318143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.318143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.318143 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.704 local terms energy: -132.740286 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -609.541829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.541829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.541829 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.827 local terms energy: -170.673301 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -606.206368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.206368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206368 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.001 local terms energy: -159.827473 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.202 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -588.517658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.517658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.517658 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.017 local terms energy: -153.404970 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -18.869 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -582.314914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314914 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.008 local terms energy: -157.156441 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -50.364 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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -575.856919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.856919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.856919 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.454 local terms energy: -152.445783 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -573.439322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.439322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439322 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.001 local terms energy: -155.672096 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.266 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: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -551.301503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.301503 (E_RNA) where: Base-Base interactions energy: -404.030 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.018 local terms energy: -147.254267 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -546.709316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.709316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709316 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.655 local terms energy: -138.766807 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -24.007 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -542.726205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.726205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.726205 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.123 local terms energy: -132.908788 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -519.334241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.334241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.334241 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.121 local terms energy: -124.861741 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -603.133584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.133584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.133584 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.009 local terms energy: -159.398958 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.558 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -592.208577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.208577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208577 (E_RNA) where: Base-Base interactions energy: -427.965 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.070 local terms energy: -165.294414 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -589.732301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.732301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732301 (E_RNA) where: Base-Base interactions energy: -430.153 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.240 local terms energy: -159.924924 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -24.464 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: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -583.460277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460277 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.280 local terms energy: -148.619464 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -570.304546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.304546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304546 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.080 local terms energy: -152.143445 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -564.493684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.493684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493684 (E_RNA) where: Base-Base interactions energy: -417.131 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.002 local terms energy: -147.360268 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -44.707 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -558.579248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579248 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.002 local terms energy: -131.913591 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -534.967906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.967906 (E_RNA) where: Base-Base interactions energy: -389.190 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.076 local terms energy: -145.701835 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -536.020884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.020884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.020884 (E_RNA) where: Base-Base interactions energy: -396.270 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.001 local terms energy: -139.750246 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -535.522224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.522224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.522224 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.018 local terms energy: -134.908715 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.280444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.280444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.280444 (E_RNA) where: Base-Base interactions energy: -445.274 where: short stacking energy: -178.047 Base-Backbone interact. energy: -0.591 local terms energy: -162.368666 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.767 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: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -591.659950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.659950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659950 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.002 local terms energy: -157.467631 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -587.615520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.615520 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.001 local terms energy: -165.615920 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -24.946 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: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -580.606657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.606657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.606657 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.117 local terms energy: -159.696089 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -575.531859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.531859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.531859 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.006 local terms energy: -145.627279 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -47.901 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -566.634906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.634906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634906 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.043 local terms energy: -151.797709 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -558.505779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505779 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -157.838 Base-Backbone interact. energy: 0.671 local terms energy: -148.649546 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -16.332 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -556.550399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.550399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550399 (E_RNA) where: Base-Base interactions energy: -410.518 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.123 local terms energy: -145.909140 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -20.747 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -546.821008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.821008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.821008 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.059 local terms energy: -138.669849 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -522.600898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.600898 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.359 local terms energy: -125.449405 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -596.401190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.401190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401190 (E_RNA) where: Base-Base interactions energy: -446.584 where: short stacking energy: -176.013 Base-Backbone interact. energy: -0.197 local terms energy: -152.688089 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.912 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -591.193160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.193160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193160 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -179.287 Base-Backbone interact. energy: -0.708 local terms energy: -153.199099 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.126 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -586.989096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.989096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989096 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -178.026 Base-Backbone interact. energy: -0.942 local terms energy: -145.461009 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -587.562100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.562100 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.170 local terms energy: -155.312934 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -577.238463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.238463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.238463 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.001 local terms energy: -144.481354 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.690 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -559.238526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.238526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.238526 (E_RNA) where: Base-Base interactions energy: -404.743 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.363 local terms energy: -154.132295 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.047 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: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -545.192029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.192029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.192029 (E_RNA) where: Base-Base interactions energy: -405.130 where: short stacking energy: -155.105 Base-Backbone interact. energy: 0.211 local terms energy: -140.273865 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -20.979 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: 414 Temperature: 1.250000 Total energy: -551.729001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729001 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.175 local terms energy: -146.993927 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -538.808634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.808634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.808634 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.137 local terms energy: -131.806556 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -44.693 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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -533.612197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.612197 (E_RNA) where: Base-Base interactions energy: -394.804 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.213 local terms energy: -138.594854 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -603.128610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.128610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.128610 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.000 local terms energy: -161.291201 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -24.400 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: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -598.850528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.850528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.850528 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.063 local terms energy: -157.479972 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -584.394803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.394803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394803 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.144 local terms energy: -148.668655 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -590.223007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.223007 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.001 local terms energy: -159.788350 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -586.544755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.544755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544755 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.607 local terms energy: -158.919929 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.393 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -560.146096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.146096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.146096 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.832 local terms energy: -144.064666 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -547.065320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.065320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.065320 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.201 local terms energy: -141.974369 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -549.726082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.726082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.726082 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.201 local terms energy: -147.570984 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -552.533275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.533275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533275 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.003 local terms energy: -135.429714 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -19.765 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -526.840969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.840969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.840969 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -155.914 Base-Backbone interact. energy: 1.781 local terms energy: -134.658291 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -15.067 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -605.867562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.867562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.867562 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -176.637 Base-Backbone interact. energy: -0.642 local terms energy: -164.807276 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -598.799988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.799988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.799988 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -178.174 Base-Backbone interact. energy: -0.125 local terms energy: -160.102092 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -596.976378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.976378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976378 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.827 local terms energy: -167.031880 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -49.470 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: 416 Temperature: 1.050000 Total energy: -588.462592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462592 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.000 local terms energy: -155.980206 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -589.421321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.421321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421321 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.001 local terms energy: -146.435432 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -566.340558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.340558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340558 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.001 local terms energy: -156.324164 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.752 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: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -556.777545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.777545 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.287 local terms energy: -146.677041 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -539.431810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.431810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.431810 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.040 local terms energy: -138.445335 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -545.361239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.361239 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.061 local terms energy: -140.601975 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.543 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -534.592084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.592084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.592084 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.118 local terms energy: -138.684361 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -43.648 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: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -600.573456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.573456 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.125 local terms energy: -159.413413 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -591.547156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547156 (E_RNA) where: Base-Base interactions energy: -438.572 where: short stacking energy: -175.793 Base-Backbone interact. energy: -0.312 local terms energy: -152.662727 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.378 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -587.564110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.564110 (E_RNA) where: Base-Base interactions energy: -424.769 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.216 local terms energy: -162.579459 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.530 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -582.360120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360120 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.054 local terms energy: -153.986123 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.386 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -575.684444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684444 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.240 local terms energy: -143.498888 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.009 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: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -566.898239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.898239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898239 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.047 local terms energy: -145.987455 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -564.822532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.822532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.822532 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -158.610 Base-Backbone interact. energy: 0.011 local terms energy: -158.840280 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -42.423 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: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -567.869130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.869130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869130 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.742 local terms energy: -148.210588 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.718 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -540.482085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.482085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482085 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.037 local terms energy: -132.985828 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -45.095 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -517.139019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.139019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.139019 (E_RNA) where: Base-Base interactions energy: -393.329 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.161 local terms energy: -123.649728 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -41.260 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -603.051971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.051971 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -178.638 Base-Backbone interact. energy: -0.009 local terms energy: -159.989283 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.104 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: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -594.197500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.197500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197500 (E_RNA) where: Base-Base interactions energy: -444.154 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.488 local terms energy: -149.680550 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -595.307423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307423 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.045 local terms energy: -165.496740 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -578.969494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969494 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.013 local terms energy: -157.660545 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -49.803 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -571.093315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.093315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.093315 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -168.138 Base-Backbone interact. energy: 0.103 local terms energy: -146.381350 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.629 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: 418 Temperature: 1.150000 Total energy: -572.718360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.718360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.718360 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.018 local terms energy: -155.128957 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -21.962 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -568.639706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639706 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.002 local terms energy: -158.699884 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.588 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -541.790573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.790573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.790573 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -160.510 Base-Backbone interact. energy: 0.968 local terms energy: -131.414528 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -534.517930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517930 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.101 local terms energy: -126.638304 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -541.958500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.958500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.958500 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.620 local terms energy: -136.819433 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -46.222 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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -615.096569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.096569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.096569 (E_RNA) where: Base-Base interactions energy: -445.644 where: short stacking energy: -177.203 Base-Backbone interact. energy: -0.042 local terms energy: -170.714131 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -591.906697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.906697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906697 (E_RNA) where: Base-Base interactions energy: -439.964 where: short stacking energy: -176.154 Base-Backbone interact. energy: -0.417 local terms energy: -151.644763 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -586.856320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.856320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856320 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.043 local terms energy: -160.743974 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -47.285 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -581.136138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.136138 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.000 local terms energy: -153.910602 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -585.082727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.082727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082727 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.004 local terms energy: -152.402302 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -46.199 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: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -572.387939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.387939 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.284 local terms energy: -143.217952 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -564.552206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552206 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.000 local terms energy: -144.758036 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -524.270041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.270041 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.483 local terms energy: -133.428053 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -42.028 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: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -533.840904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.840904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.840904 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -158.034 Base-Backbone interact. energy: 0.144 local terms energy: -143.385536 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -16.691 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -534.773103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.773103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.773103 (E_RNA) where: Base-Base interactions energy: -396.383 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.017 local terms energy: -138.560455 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -609.487111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.487111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.487111 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.043 local terms energy: -164.365550 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.239 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: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -593.754256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.754256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754256 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.228 local terms energy: -164.347389 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -46.491 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -590.749791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.749791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.749791 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -176.564 Base-Backbone interact. energy: -0.001 local terms energy: -159.087758 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -48.272 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -585.268359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.268359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268359 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.052 local terms energy: -158.402518 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -20.277 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -579.756406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.756406 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.001 local terms energy: -151.212731 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -563.779731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.779731 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.220 local terms energy: -152.460690 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -545.369344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.369344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.369344 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.834 local terms energy: -144.852005 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -42.058 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: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -568.242896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.242896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.242896 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.026 local terms energy: -148.850528 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.065 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -554.245562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.245562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.245562 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.001 local terms energy: -145.821155 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -541.534925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.534925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534925 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.166 local terms energy: -138.244965 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -618.208530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.208530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.208530 (E_RNA) where: Base-Base interactions energy: -447.744 where: short stacking energy: -179.068 Base-Backbone interact. energy: -0.000 local terms energy: -170.464000 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.562 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: 421 Temperature: 0.950000 Total energy: -604.837529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.837529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.837529 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -177.316 Base-Backbone interact. energy: -0.042 local terms energy: -164.866810 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.668024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668024 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -174.499 Base-Backbone interact. energy: -0.002 local terms energy: -163.431014 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -572.490204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.490204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.490204 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -168.485 Base-Backbone interact. energy: 1.575 local terms energy: -154.904185 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -26.028 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -584.920418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.920418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920418 (E_RNA) where: Base-Base interactions energy: -432.107 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.238 local terms energy: -152.669619 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -26.907 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: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -562.934610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.934610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934610 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.001 local terms energy: -149.186866 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -45.824 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -550.947767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.947767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.947767 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.374 local terms energy: -147.148417 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -567.040448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.040448 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.102 local terms energy: -151.193177 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.203 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -549.332907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.332907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.332907 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.282 local terms energy: -144.404615 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -527.698256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.698256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698256 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.165 local terms energy: -131.027227 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -612.292926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.292926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.292926 (E_RNA) where: Base-Base interactions energy: -447.879 where: short stacking energy: -178.656 Base-Backbone interact. energy: -0.085 local terms energy: -164.328885 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -596.760926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.760926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760926 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -171.256 Base-Backbone interact. energy: 0.105 local terms energy: -161.922878 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -602.490794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490794 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -174.822 Base-Backbone interact. energy: -0.001 local terms energy: -160.775211 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -585.640292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640292 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.403 local terms energy: -156.379367 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -579.204587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.204587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204587 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -171.884 Base-Backbone interact. energy: 0.169 local terms energy: -139.730249 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -555.224403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.224403 (E_RNA) where: Base-Base interactions energy: -404.074 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.000 local terms energy: -151.246291 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -553.389713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.389713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.389713 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.533 local terms energy: -145.576316 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -550.930126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.930126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.930126 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.122 local terms energy: -139.709099 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -535.365065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.365065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.365065 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.087 local terms energy: -138.961173 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.206 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -534.710517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.710517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.710517 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.291 local terms energy: -132.284362 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -44.117 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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -609.972878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.972878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.972878 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.006 local terms energy: -174.445022 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.793 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: 423 Temperature: 0.950000 Total energy: -603.021079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.021079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.021079 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.000 local terms energy: -158.140880 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.706 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.223693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.223693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223693 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.788 local terms energy: -159.137370 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.923 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: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -594.747531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.747531 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.021 local terms energy: -166.350714 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -576.311913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.311913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311913 (E_RNA) where: Base-Base interactions energy: -419.871 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.004 local terms energy: -157.631125 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -561.047682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.047682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.047682 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.250 local terms energy: -143.175951 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -42.152 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -548.585908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.585908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.585908 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.001 local terms energy: -142.099641 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -549.060440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.060440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.060440 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.000 local terms energy: -142.249767 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -18.883 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: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -536.766185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.766185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.766185 (E_RNA) where: Base-Base interactions energy: -391.295 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.101 local terms energy: -145.370745 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -42.409 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -534.444519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.444519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.444519 (E_RNA) where: Base-Base interactions energy: -399.632 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.240 local terms energy: -134.571667 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -611.552383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.552383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.552383 (E_RNA) where: Base-Base interactions energy: -445.266 where: short stacking energy: -178.384 Base-Backbone interact. energy: -0.001 local terms energy: -166.285758 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -590.945786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945786 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.001 local terms energy: -156.094520 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.420 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: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -582.851585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851585 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.206 local terms energy: -145.518574 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -44.020 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -579.138677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.138677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.138677 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.971 local terms energy: -155.466818 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -563.992402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.992402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.992402 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -165.549 Base-Backbone interact. energy: 0.105 local terms energy: -140.107354 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.016 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -566.823137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.823137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.823137 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.001 local terms energy: -150.663279 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -563.185285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185285 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.001 local terms energy: -144.258176 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -527.600665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.600665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.600665 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.050 local terms energy: -128.965704 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -40.062 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -549.248007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.248007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248007 (E_RNA) where: Base-Base interactions energy: -410.416 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.003 local terms energy: -138.828253 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -19.566 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -521.925974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.925974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925974 (E_RNA) where: Base-Base interactions energy: -389.159 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.285 local terms energy: -132.481894 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -608.408231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.408231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.408231 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.002 local terms energy: -167.607687 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -594.701716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.701716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701716 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.126 local terms energy: -165.536498 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -583.675662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.675662 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.104 local terms energy: -153.203895 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -580.852196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.852196 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.006 local terms energy: -157.350210 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -49.745 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -570.481860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.481860 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.500 local terms energy: -157.451013 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -45.888 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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -566.568283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.568283 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.185 local terms energy: -156.572506 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.178 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: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -555.715486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.715486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715486 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.617 local terms energy: -145.661583 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -565.746744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.746744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746744 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.200 local terms energy: -146.280572 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.365 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: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -527.505111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.505111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.505111 (E_RNA) where: Base-Base interactions energy: -402.526 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.010 local terms energy: -125.241479 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -528.841644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.841644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.841644 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.280 local terms energy: -133.780620 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -608.908684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.908684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908684 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -176.895 Base-Backbone interact. energy: -0.158 local terms energy: -164.522957 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.515 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.345223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.345223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.345223 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -175.306 Base-Backbone interact. energy: -0.295 local terms energy: -157.900943 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -598.457075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.457075 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.002 local terms energy: -160.465326 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.355 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: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -585.782401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.782401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782401 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.173 local terms energy: -158.919942 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -579.860721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.860721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.860721 (E_RNA) where: Base-Base interactions energy: -422.344 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.003 local terms energy: -157.512994 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.331 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: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -555.373415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.373415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.373415 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.407 local terms energy: -144.483770 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -561.400771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.400771 (E_RNA) where: Base-Base interactions energy: -416.207 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.076 local terms energy: -145.118513 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -534.881533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.881533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.881533 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.433 local terms energy: -136.461797 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -549.392156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.392156 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.045 local terms energy: -149.481111 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -516.457675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.457675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.457675 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -140.335 Base-Backbone interact. energy: -0.220 local terms energy: -130.255620 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -607.735507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.735507 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -176.146 Base-Backbone interact. energy: -0.122 local terms energy: -161.275557 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -49.731 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -594.221405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.221405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221405 (E_RNA) where: Base-Base interactions energy: -434.445 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.019 local terms energy: -159.757363 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -24.749 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -584.908961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.908961 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.001 local terms energy: -160.980497 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.044 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -577.402843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.402843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.402843 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.889 local terms energy: -155.541605 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -26.655 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: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -566.247385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247385 (E_RNA) where: Base-Base interactions energy: -418.700 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.005 local terms energy: -147.542294 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -568.085382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085382 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.006 local terms energy: -148.355363 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -557.132675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.132675 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.442 local terms energy: -131.703145 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -46.366 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: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -564.960896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.960896 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.197 local terms energy: -145.749333 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -536.195010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.195010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195010 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.616 local terms energy: -132.123699 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -511.747889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.747889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.747889 (E_RNA) where: Base-Base interactions energy: -382.828 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.793 local terms energy: -128.127319 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -40.702 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -608.506232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.506232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.506232 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.001 local terms energy: -168.491033 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -590.260484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260484 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.496 local terms energy: -160.750295 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -591.751974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.751974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751974 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.194 local terms energy: -163.091356 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -591.190752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.190752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.190752 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.297 local terms energy: -159.114436 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.586 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -581.174223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174223 (E_RNA) where: Base-Base interactions energy: -428.082 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.009 local terms energy: -153.084041 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -555.723504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.723504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.723504 (E_RNA) where: Base-Base interactions energy: -407.897 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.515 local terms energy: -148.006164 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -561.623963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623963 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -158.459 Base-Backbone interact. energy: -1.178 local terms energy: -153.284597 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -46.278 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -560.769534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.769534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.769534 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.002 local terms energy: -137.670568 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -45.078 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: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -534.302145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.302145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.302145 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.001 local terms energy: -130.300848 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -44.200 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: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -523.994172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.994172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.994172 (E_RNA) where: Base-Base interactions energy: -389.917 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.017 local terms energy: -134.059379 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -604.988220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.988220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.988220 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.226 local terms energy: -163.933965 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -601.020039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.020039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.020039 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.361 local terms energy: -168.740257 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -590.280812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.280812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.280812 (E_RNA) where: Base-Base interactions energy: -435.362 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.000 local terms energy: -154.918440 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -578.641478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641478 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -165.715 Base-Backbone interact. energy: -1.747 local terms energy: -146.619605 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -586.215330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215330 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.469 local terms energy: -153.205901 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -25.522 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: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -562.350301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.350301 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -155.134 Base-Backbone interact. energy: 0.074 local terms energy: -152.760592 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.647587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.647587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.647587 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.333 local terms energy: -146.212962 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -44.046 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: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -536.069003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.069003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.069003 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.286 local terms energy: -109.969720 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.669 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -537.442862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.442862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442862 (E_RNA) where: Base-Base interactions energy: -397.348 where: short stacking energy: -160.578 Base-Backbone interact. energy: 0.610 local terms energy: -140.704575 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.855 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -525.759747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.759747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.759747 (E_RNA) where: Base-Base interactions energy: -398.372 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.013 local terms energy: -127.374717 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -20.690 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: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -603.772185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.772185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772185 (E_RNA) where: Base-Base interactions energy: -442.362 where: short stacking energy: -175.647 Base-Backbone interact. energy: 0.032 local terms energy: -161.442034 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.785 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: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -597.053157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.053157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.053157 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.130 local terms energy: -165.934315 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -587.890256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.890256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890256 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.056 local terms energy: -160.422919 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -576.386986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.386986 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.169 local terms energy: -152.437261 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -571.140157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.140157 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.693 local terms energy: -154.097377 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.154785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154785 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.215 local terms energy: -142.780244 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -552.499722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.499722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499722 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.332 local terms energy: -138.376943 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -549.506496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.506496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506496 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.003 local terms energy: -141.497376 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -43.942 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: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -539.916476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.916476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.916476 (E_RNA) where: Base-Base interactions energy: -397.243 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.006 local terms energy: -142.667295 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -523.939472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.939472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.939472 (E_RNA) where: Base-Base interactions energy: -397.948 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.003 local terms energy: -127.208573 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -603.409995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.409995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.409995 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.238 local terms energy: -162.653924 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.167 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: 431 Temperature: 0.950000 Total energy: -587.735891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.735891 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.030 local terms energy: -149.201897 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -45.861 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -591.728293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.728293 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.774 local terms energy: -156.146917 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -573.446493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446493 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.007 local terms energy: -147.089233 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.847 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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -568.556735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.556735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.556735 (E_RNA) where: Base-Base interactions energy: -414.775 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.003 local terms energy: -153.779119 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -562.657797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.657797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.657797 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.019 local terms energy: -145.696037 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.507 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -558.726808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.726808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726808 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.609 local terms energy: -148.515094 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.035 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: 431 Temperature: 1.250000 Total energy: -561.405695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.405695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405695 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.003 local terms energy: -146.882032 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.552 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: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -527.467377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.467377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.467377 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -156.594 Base-Backbone interact. energy: 1.059 local terms energy: -123.608693 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -541.873501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.873501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.873501 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.009 local terms energy: -133.943046 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.318 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: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -592.867252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.867252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867252 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.014 local terms energy: -163.024047 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -608.483100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.483100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.483100 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.003 local terms energy: -167.683624 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -584.724638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.724638 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.001 local terms energy: -148.119854 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -585.198147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198147 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.161 local terms energy: -159.203048 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -571.109942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.109942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109942 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.005 local terms energy: -151.127723 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -568.949121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.949121 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.004 local terms energy: -145.289422 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -564.978786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978786 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.002 local terms energy: -152.709612 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -556.473014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.473014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.473014 (E_RNA) where: Base-Base interactions energy: -407.444 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.003 local terms energy: -149.026700 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -534.299496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.299496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.299496 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.244 local terms energy: -144.348820 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -527.189239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.189239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.189239 (E_RNA) where: Base-Base interactions energy: -390.972 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.163 local terms energy: -136.053966 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -616.595840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.595840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.595840 (E_RNA) where: Base-Base interactions energy: -454.396 where: short stacking energy: -181.108 Base-Backbone interact. energy: -0.044 local terms energy: -162.156491 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -596.835977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.835977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.835977 (E_RNA) where: Base-Base interactions energy: -442.612 where: short stacking energy: -182.464 Base-Backbone interact. energy: -1.150 local terms energy: -153.487197 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.614 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: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -597.893699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.893699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.893699 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.001 local terms energy: -158.678677 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -582.569079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.569079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569079 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -166.577 Base-Backbone interact. energy: 0.388 local terms energy: -155.510236 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -45.865 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: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -570.596468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.596468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.596468 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.246 local terms energy: -143.271596 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.786 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -573.629946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.629946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.629946 (E_RNA) where: Base-Base interactions energy: -420.288 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.001 local terms energy: -153.341529 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -572.671147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.671147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.671147 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.000 local terms energy: -153.390256 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -537.072716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.072716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072716 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.008 local terms energy: -139.511157 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -536.161954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.161954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.161954 (E_RNA) where: Base-Base interactions energy: -395.770 where: short stacking energy: -151.812 Base-Backbone interact. energy: 0.162 local terms energy: -140.554763 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -16.534 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -522.834623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.834623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.834623 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -148.735 Base-Backbone interact. energy: -0.201 local terms energy: -138.462065 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -603.791510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.791510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791510 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -176.947 Base-Backbone interact. energy: -0.000 local terms energy: -161.023258 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -48.850 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.234295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.234295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234295 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.003 local terms energy: -167.344343 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -594.196381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196381 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.001 local terms energy: -160.706869 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -595.157697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.157697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157697 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.001 local terms energy: -159.052398 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -569.602356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602356 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.000 local terms energy: -157.274174 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -26.002 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: 4.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -565.583626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.583626 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.005 local terms energy: -144.266004 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.177 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: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -552.540902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.540902 (E_RNA) where: Base-Base interactions energy: -399.726 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.036 local terms energy: -152.779709 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -554.659435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.659435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.659435 (E_RNA) where: Base-Base interactions energy: -415.878 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.207 local terms energy: -138.574812 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.693 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -553.197132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.197132 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.359 local terms energy: -145.362781 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.660 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: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -525.126583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.126583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.126583 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.343 local terms energy: -137.909885 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -613.917292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.917292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.917292 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -177.594 Base-Backbone interact. energy: -0.000 local terms energy: -171.959217 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -593.591053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591053 (E_RNA) where: Base-Base interactions energy: -441.486 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.001 local terms energy: -152.103746 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -592.273683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.273683 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -175.198 Base-Backbone interact. energy: -0.246 local terms energy: -157.517611 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.595 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: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -587.865199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.865199 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.273 local terms energy: -152.854285 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -25.197 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -568.965281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.965281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965281 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.283 local terms energy: -146.299532 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -553.356270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.356270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.356270 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -159.346 Base-Backbone interact. energy: 0.483 local terms energy: -141.310147 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -20.028 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -557.829399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.829399 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.415 local terms energy: -146.657395 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -541.161856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.161856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.161856 (E_RNA) where: Base-Base interactions energy: -410.277 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.067 local terms energy: -132.421824 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -530.217667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.217667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.217667 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.317 local terms energy: -129.513397 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -534.603823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.603823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.603823 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -158.793 Base-Backbone interact. energy: 0.270 local terms energy: -136.048394 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.806700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.806700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.806700 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.013 local terms energy: -166.187224 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -597.639219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.639219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639219 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.048 local terms energy: -164.117820 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -48.441 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -596.417073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.417073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.417073 (E_RNA) where: Base-Base interactions energy: -442.292 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.007 local terms energy: -154.890024 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -24.851 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: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -583.805194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805194 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.289 local terms energy: -163.844185 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -564.436701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436701 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.640 local terms energy: -149.257570 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -43.939 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: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -572.886335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.886335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.886335 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.249 local terms energy: -149.892089 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -570.341977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.341977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.341977 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.462 local terms energy: -133.731913 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -18.417 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: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -541.654842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.654842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.654842 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.228 local terms energy: -137.702154 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -44.250 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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -550.224789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.224789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224789 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -159.420 Base-Backbone interact. energy: 0.019 local terms energy: -138.944673 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -524.428789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.428789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.428789 (E_RNA) where: Base-Base interactions energy: -380.936 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.835 local terms energy: -142.657268 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -43.751 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: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -607.491161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.491161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.491161 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.000 local terms energy: -174.234083 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.783 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: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -599.718726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.718726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.718726 (E_RNA) where: Base-Base interactions energy: -442.482 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.649 local terms energy: -157.089061 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.448 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: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -598.740873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.740873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740873 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -181.702 Base-Backbone interact. energy: -0.003 local terms energy: -158.642176 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -24.227 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: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -586.495154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.495154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495154 (E_RNA) where: Base-Base interactions energy: -430.522 where: short stacking energy: -177.694 Base-Backbone interact. energy: -0.616 local terms energy: -155.356388 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -50.708 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -575.761613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.761613 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.831 local terms energy: -155.729737 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -558.298568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.298568 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.006 local terms energy: -136.779969 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -559.632109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.632109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.632109 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.015 local terms energy: -138.749375 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -14.297 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: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -541.955890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.955890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.955890 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.189 local terms energy: -127.340852 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.705 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -539.484087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.484087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484087 (E_RNA) where: Base-Base interactions energy: -399.427 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.763 local terms energy: -139.293882 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -539.149535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.149535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.149535 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.526 local terms energy: -136.986504 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -42.387 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: 438 Temperature: 0.900000 Total energy: -602.174466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.174466 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.042 local terms energy: -164.709776 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -588.471445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471445 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.608 local terms energy: -152.307061 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -44.451 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: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -582.935520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.935520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935520 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.007 local terms energy: -150.040017 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -593.003609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.003609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003609 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.042 local terms energy: -161.704808 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.083 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: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -578.163170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.163170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163170 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.000 local terms energy: -153.223704 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -563.312726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.312726 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.226 local terms energy: -151.329603 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -552.624169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.624169 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.803 local terms energy: -135.897160 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -43.239 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -537.484484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.484484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.484484 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.496 local terms energy: -132.722275 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -43.482 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: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -540.392335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.392335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.392335 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.225 local terms energy: -139.141711 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -519.369091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.369091 (E_RNA) where: Base-Base interactions energy: -385.663 where: short stacking energy: -148.305 Base-Backbone interact. energy: -1.751 local terms energy: -131.955724 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -610.619993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.619993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.619993 (E_RNA) where: Base-Base interactions energy: -443.648 where: short stacking energy: -178.888 Base-Backbone interact. energy: -0.576 local terms energy: -166.651760 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -597.821331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.821331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.821331 (E_RNA) where: Base-Base interactions energy: -440.075 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.288 local terms energy: -157.713343 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -585.462225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.462225 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.049 local terms energy: -153.626096 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -573.386593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.386593 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.002 local terms energy: -150.269218 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -591.981899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.981899 (E_RNA) where: Base-Base interactions energy: -437.569 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.123 local terms energy: -154.290055 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.880 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: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -555.816259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.816259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.816259 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.137 local terms energy: -156.097847 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -44.163 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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -581.414033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.414033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414033 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.632 local terms energy: -145.948999 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -540.408098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.408098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.408098 (E_RNA) where: Base-Base interactions energy: -398.468 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.002 local terms energy: -141.937304 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -41.338 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: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -509.138179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.138179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.138179 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.270 local terms energy: -117.530464 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -40.127 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -521.028783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.028783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.028783 (E_RNA) where: Base-Base interactions energy: -387.592 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.175 local terms energy: -133.261134 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -623.581544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.581544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.581544 (E_RNA) where: Base-Base interactions energy: -452.916 where: short stacking energy: -179.902 Base-Backbone interact. energy: -0.382 local terms energy: -170.283731 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -590.587596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.587596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587596 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.042 local terms energy: -148.648067 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -25.543 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: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -583.497883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.497883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.497883 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -176.328 Base-Backbone interact. energy: -0.050 local terms energy: -149.838856 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.366 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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -592.313159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313159 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.001 local terms energy: -158.497524 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.687 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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -576.402795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.402795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402795 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.162 local terms energy: -154.554501 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -574.674514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.674514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.674514 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.017 local terms energy: -148.556289 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -546.570630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.570630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.570630 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.127 local terms energy: -146.476755 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -555.337529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.337529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.337529 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.608 local terms energy: -150.516049 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -520.544765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.544765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.544765 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.163 local terms energy: -123.245666 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -39.875 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: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -534.337194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.337194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.337194 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.753 local terms energy: -133.757378 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -42.345 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -610.296330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.296330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.296330 (E_RNA) where: Base-Base interactions energy: -453.673 where: short stacking energy: -179.029 Base-Backbone interact. energy: -0.492 local terms energy: -156.131456 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -607.021536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.021536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.021536 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -179.730 Base-Backbone interact. energy: -0.001 local terms energy: -160.005373 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -577.076684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.076684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076684 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.358 local terms energy: -147.076042 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.894 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: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -584.338226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.338226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.338226 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.375 local terms energy: -152.194818 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -570.631461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631461 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.085 local terms energy: -144.825909 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.695 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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -573.304415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.304415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.304415 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.410 local terms energy: -154.096985 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -553.947211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947211 (E_RNA) where: Base-Base interactions energy: -410.913 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.102 local terms energy: -142.931890 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -18.195 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: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -572.961041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961041 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.308 local terms energy: -160.604867 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -529.368149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.368149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.368149 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -141.309 Base-Backbone interact. energy: -0.003 local terms energy: -140.807814 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -527.761524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.761524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.761524 (E_RNA) where: Base-Base interactions energy: -400.018 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.003 local terms energy: -127.740630 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -8.405 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -43.440 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: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -607.031361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.031361 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -175.006 Base-Backbone interact. energy: -0.000 local terms energy: -168.746788 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -607.797741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797741 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.057214 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -577.572268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572268 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.001 local terms energy: -147.778149 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.765 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: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -587.050185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.050185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.050185 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -178.163 Base-Backbone interact. energy: -0.010 local terms energy: -155.735850 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -578.719268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.719268 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.454 local terms energy: -155.791460 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -560.529176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.529176 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.001 local terms energy: -147.240784 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -563.837708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837708 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.007 local terms energy: -138.524055 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -546.594102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594102 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.300 local terms energy: -134.845364 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -12.248 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: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -527.820544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.820544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.820544 (E_RNA) where: Base-Base interactions energy: -392.710 where: short stacking energy: -151.999 Base-Backbone interact. energy: -1.250 local terms energy: -134.612991 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -530.983276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.983276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.983276 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.088 local terms energy: -137.016099 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -44.492 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -615.545922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.545922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.545922 (E_RNA) where: Base-Base interactions energy: -449.288 where: short stacking energy: -175.992 Base-Backbone interact. energy: -0.280 local terms energy: -165.978017 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -27.515 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.816097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.816097 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.001 local terms energy: -169.147091 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.038 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -579.400000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.400000 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.108 local terms energy: -149.444988 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -584.897996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.897996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897996 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.042 local terms energy: -158.012167 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -26.249 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: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -574.811598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.811598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.811598 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.000 local terms energy: -158.081046 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.470 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -580.395779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.395779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.395779 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.375 local terms energy: -153.108393 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -561.425262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.425262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.425262 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.003 local terms energy: -142.342943 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -544.157761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.157761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.157761 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -160.514 Base-Backbone interact. energy: 1.375 local terms energy: -134.010260 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -21.562 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -544.391102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.391102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391102 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.017 local terms energy: -136.809445 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -524.355785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.355785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.355785 (E_RNA) where: Base-Base interactions energy: -389.469 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.048 local terms energy: -134.838530 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -606.868773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.868773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.868773 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.001 local terms energy: -164.306031 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -26.675 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -600.528873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.528873 (E_RNA) where: Base-Base interactions energy: -443.239 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.000 local terms energy: -157.288946 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -577.408744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408744 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.032 local terms energy: -159.327087 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -589.976419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.976419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.976419 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.723 local terms energy: -156.870650 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.876 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: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -581.231978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.231978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.231978 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.157 local terms energy: -157.117805 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.891 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -562.844631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.844631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.844631 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.099 local terms energy: -143.101900 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -549.745402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745402 (E_RNA) where: Base-Base interactions energy: -401.389 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.069 local terms energy: -148.286665 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.053 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -554.352482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.352482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.352482 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.157 local terms energy: -148.660631 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -20.176 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -538.013613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.013613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013613 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.376 local terms energy: -143.614126 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -491.023501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.023501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.023501 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.024 local terms energy: -108.262906 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -610.568008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.568008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.568008 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -175.570 Base-Backbone interact. energy: -0.000 local terms energy: -164.222297 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -593.952708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.952708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.952708 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.166 local terms energy: -152.866324 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -594.009653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.009653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009653 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.007 local terms energy: -164.852702 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -581.491890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.491890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.491890 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.002 local terms energy: -150.806229 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -572.895705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.895705 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.000 local terms energy: -143.842355 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -559.387560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.387560 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.776 local terms energy: -136.799882 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -549.025961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.025961 (E_RNA) where: Base-Base interactions energy: -407.634 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.015 local terms energy: -145.214421 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -24.153 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: 3.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -556.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646249 (E_RNA) where: Base-Base interactions energy: -406.597 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.850 local terms energy: -149.198745 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -538.838513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.838513 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -152.545 Base-Backbone interact. energy: -0.308 local terms energy: -140.469055 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -478.294930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.294930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.294930 (E_RNA) where: Base-Base interactions energy: -346.305 where: short stacking energy: -142.758 Base-Backbone interact. energy: 0.298 local terms energy: -132.287615 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -612.405024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.405024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405024 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -175.369 Base-Backbone interact. energy: -0.578 local terms energy: -168.809391 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -598.322779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.322779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.322779 (E_RNA) where: Base-Base interactions energy: -448.265 where: short stacking energy: -178.501 Base-Backbone interact. energy: -0.632 local terms energy: -149.425288 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -591.186149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186149 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.001 local terms energy: -154.596051 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -49.470 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -590.405378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.405378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405378 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.003 local terms energy: -163.128784 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.614 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: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -571.125762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.125762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125762 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.032 local terms energy: -148.771993 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.385 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -545.022070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.022070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.022070 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.158 local terms energy: -140.979013 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -561.567887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567887 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.055 local terms energy: -142.075381 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -556.017754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.017754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.017754 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.201 local terms energy: -144.454944 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -44.985 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: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -472.260005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.260005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.260005 (E_RNA) where: Base-Base interactions energy: -347.544 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.062 local terms energy: -124.653165 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -29.184 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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -541.676956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.676956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.676956 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.461 local terms energy: -145.465525 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.679 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -607.455491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.455491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.455491 (E_RNA) where: Base-Base interactions energy: -447.989 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.575 local terms energy: -158.940951 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.265333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265333 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.527 local terms energy: -167.739062 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -599.250961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.250961 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.002 local terms energy: -159.764607 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -584.626369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626369 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.012 local terms energy: -160.578812 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.013 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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -577.409223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.409223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409223 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.001 local terms energy: -152.735440 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.365 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -584.252328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.252328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.252328 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.335 local terms energy: -155.697148 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.690 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -556.942241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.942241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.942241 (E_RNA) where: Base-Base interactions energy: -411.205 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.291 local terms energy: -145.446030 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -548.770386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.770386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770386 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.694 local terms energy: -138.084583 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -42.464 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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -482.669663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.669663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.669663 (E_RNA) where: Base-Base interactions energy: -364.168 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.134 local terms energy: -118.367356 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -34.229 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: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -540.091856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.091856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.091856 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.696 local terms energy: -136.088240 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.925 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -604.764336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.764336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.764336 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -177.385 Base-Backbone interact. energy: -0.049 local terms energy: -165.229979 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.696 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: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -603.025137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.025137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025137 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -177.088 Base-Backbone interact. energy: -0.169 local terms energy: -163.711442 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -594.770542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.770542 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.197 local terms energy: -154.304220 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -577.138701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.138701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.138701 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.003 local terms energy: -150.083728 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.874 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: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -571.889034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.889034 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.068 local terms energy: -153.740135 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -572.741086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.741086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741086 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.046 local terms energy: -145.916220 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -541.673945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.673945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.673945 (E_RNA) where: Base-Base interactions energy: -395.951 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.071 local terms energy: -145.652461 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -39.826 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -542.987825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.987825 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.202 local terms energy: -133.061213 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -43.104 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: 448 Temperature: 1.300000 Total energy: -537.795952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.795952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.795952 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.023 local terms energy: -146.360159 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.179 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: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -492.859896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.859896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.859896 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -142.371 Base-Backbone interact. energy: -0.183 local terms energy: -125.321103 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -30.507 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: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -607.091831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091831 (E_RNA) where: Base-Base interactions energy: -440.587 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.335 local terms energy: -166.300795 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -27.057 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: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -603.457241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.457241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.457241 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.005 local terms energy: -162.889716 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.397 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -586.008100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008100 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.213 local terms energy: -159.430959 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -28.273 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -586.217432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217432 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.003 local terms energy: -161.452815 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -577.679444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679444 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.058 local terms energy: -149.545652 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.613 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -567.343703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.343703 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.001 local terms energy: -150.393790 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -554.623728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.623728 (E_RNA) where: Base-Base interactions energy: -402.371 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.002 local terms energy: -152.250129 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -44.541 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -536.849573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.849573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.849573 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.011 local terms energy: -130.515349 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -43.487 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -538.828745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.828745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.828745 (E_RNA) where: Base-Base interactions energy: -394.969 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.015 local terms energy: -144.124789 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -478.444088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.444088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.444088 (E_RNA) where: Base-Base interactions energy: -354.007 where: short stacking energy: -139.112 Base-Backbone interact. energy: -0.081 local terms energy: -124.355810 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -32.156 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: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -609.003453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.003453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003453 (E_RNA) where: Base-Base interactions energy: -442.137 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.001 local terms energy: -166.865880 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -599.539390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.539390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539390 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.122 local terms energy: -167.923284 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.947 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: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -595.545291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.545291 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.070 local terms energy: -158.593119 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -582.094986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.094986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.094986 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.140 local terms energy: -157.406771 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -579.902143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.902143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902143 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.001 local terms energy: -153.351061 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -565.201265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.201265 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.045 local terms energy: -150.363701 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -46.314 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -549.125122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.125122 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -167.020 Base-Backbone interact. energy: -1.064 local terms energy: -145.853591 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -547.876050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.876050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.876050 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.410 local terms energy: -129.506752 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -43.745 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -557.771054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.771054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771054 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.045 local terms energy: -138.000923 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -16.882 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -452.151617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.151617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.151617 (E_RNA) where: Base-Base interactions energy: -337.682 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.764 local terms energy: -113.705208 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -611.299363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.299363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.299363 (E_RNA) where: Base-Base interactions energy: -446.731 where: short stacking energy: -179.348 Base-Backbone interact. energy: -0.076 local terms energy: -164.492527 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -50.756 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: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -601.153119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.153119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.153119 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.125 local terms energy: -160.470933 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -598.050901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050901 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.235 local terms energy: -161.172109 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -22.751 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: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -589.447407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447407 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.039 local terms energy: -162.595267 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -576.809530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809530 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.221 local terms energy: -147.318795 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.273 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: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -569.321083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321083 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.525 local terms energy: -154.126838 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -551.237487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237487 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.024 local terms energy: -136.559321 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -44.631 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: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -546.847687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.847687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.847687 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.154 local terms energy: -134.563781 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -544.100535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100535 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.197 local terms energy: -145.166162 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -400.272766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.272766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.272766 (E_RNA) where: Base-Base interactions energy: -290.093 where: short stacking energy: -104.801 Base-Backbone interact. energy: -0.161 local terms energy: -110.018598 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -607.421001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.421001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.421001 (E_RNA) where: Base-Base interactions energy: -441.520 where: short stacking energy: -177.687 Base-Backbone interact. energy: -0.733 local terms energy: -165.714441 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -600.592638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.592638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592638 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -177.529 Base-Backbone interact. energy: -0.493 local terms energy: -162.317178 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -590.559028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559028 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.003 local terms energy: -160.368214 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -26.402 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: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -583.508712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508712 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.338 local terms energy: -153.771818 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -564.948237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.948237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948237 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.055 local terms energy: -147.339735 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.675 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: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -551.177906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.177906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.177906 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.017 local terms energy: -140.631376 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -43.565 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -563.871664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871664 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.682 local terms energy: -149.432700 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -44.599 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -538.180922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.180922 (E_RNA) where: Base-Base interactions energy: -408.094 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.000 local terms energy: -130.086911 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -559.077048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.077048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077048 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.016 local terms energy: -141.299235 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.293 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: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -407.894103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.894103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.894103 (E_RNA) where: Base-Base interactions energy: -293.269 where: short stacking energy: -120.785 Base-Backbone interact. energy: -0.040 local terms energy: -114.584300 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -610.169604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.169604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.169604 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -177.797 Base-Backbone interact. energy: -0.252 local terms energy: -164.574305 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -606.407700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.407700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.407700 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -179.793 Base-Backbone interact. energy: -0.042 local terms energy: -166.198849 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -597.115009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.115009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.115009 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -173.571 Base-Backbone interact. energy: -0.001 local terms energy: -158.740879 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.793 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: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -577.845593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.845593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845593 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.576 local terms energy: -148.820250 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.094 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -578.625462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625462 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.211 local terms energy: -155.414319 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -577.571214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.571214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.571214 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.607 local terms energy: -143.427246 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -558.739380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.739380 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.001 local terms energy: -145.567573 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -18.235 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -560.470008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.470008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.470008 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.263 local terms energy: -145.893735 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -530.837741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.837741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.837741 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.120 local terms energy: -117.103703 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -397.626422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.626422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.626422 (E_RNA) where: Base-Base interactions energy: -285.980 where: short stacking energy: -112.736 Base-Backbone interact. energy: 1.322 local terms energy: -112.968296 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -24.377 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -604.556007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556007 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.042 local terms energy: -164.900529 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -23.834 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -600.448965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448965 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -177.569 Base-Backbone interact. energy: -0.001 local terms energy: -153.698353 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -592.734011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.734011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.734011 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.419 local terms energy: -162.916438 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -590.730750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730750 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.219 local terms energy: -162.413970 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.819 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: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -577.891062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.891062 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.001 local terms energy: -145.610003 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.078 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -565.269333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.269333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269333 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.140 local terms energy: -150.926713 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.634 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -558.339349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.339349 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.323 local terms energy: -142.788798 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -541.669921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.669921 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.040 local terms energy: -138.268856 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -40.824 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: 454 Temperature: 1.300000 Total energy: -539.539929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.539929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.539929 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.001 local terms energy: -129.340303 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -404.162103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.162103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.162103 (E_RNA) where: Base-Base interactions energy: -292.294 where: short stacking energy: -116.091 Base-Backbone interact. energy: -0.463 local terms energy: -111.404980 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -613.542669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.542669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.542669 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -180.582 Base-Backbone interact. energy: -0.401 local terms energy: -165.896353 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -600.626278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.626278 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.055 local terms energy: -166.058202 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -589.736649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.736649 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.015 local terms energy: -159.193154 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -47.702 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: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -590.177595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177595 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.000 local terms energy: -155.562904 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.104 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: 455 Temperature: 1.100000 Total energy: -572.096737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.096737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.096737 (E_RNA) where: Base-Base interactions energy: -412.672 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.001 local terms energy: -160.443200 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -27.018 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: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -583.329136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329136 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.001 local terms energy: -155.422848 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -560.206550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206550 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.629 local terms energy: -152.393444 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -43.133 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -539.876328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.876328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.876328 (E_RNA) where: Base-Base interactions energy: -402.457 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.064 local terms energy: -137.355671 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -517.994941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.994941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.994941 (E_RNA) where: Base-Base interactions energy: -392.760 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.477 local terms energy: -124.757122 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -41.160 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: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -394.283260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.283260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.283260 (E_RNA) where: Base-Base interactions energy: -282.597 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.318 local terms energy: -111.757827 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -606.795827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.795827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.795827 (E_RNA) where: Base-Base interactions energy: -447.868 where: short stacking energy: -178.884 Base-Backbone interact. energy: -0.122 local terms energy: -160.586491 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.303 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: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -596.302495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.302495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.302495 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.000 local terms energy: -167.544668 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -608.920397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.920397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.920397 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -179.662 Base-Backbone interact. energy: -0.000 local terms energy: -167.401591 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -595.312257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312257 (E_RNA) where: Base-Base interactions energy: -438.459 where: short stacking energy: -177.418 Base-Backbone interact. energy: -0.156 local terms energy: -158.047182 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -27.242 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: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -564.428933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428933 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.907 local terms energy: -146.959810 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -582.590596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.590596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.590596 (E_RNA) where: Base-Base interactions energy: -423.630 where: short stacking energy: -168.158 Base-Backbone interact. energy: 0.514 local terms energy: -159.475153 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -555.342915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.342915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.342915 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.653 local terms energy: -153.418279 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -21.517 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: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -549.998593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.998593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.998593 (E_RNA) where: Base-Base interactions energy: -402.562 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.001 local terms energy: -147.435571 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -47.152 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: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -520.560091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.560091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.560091 (E_RNA) where: Base-Base interactions energy: -380.635 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.003 local terms energy: -139.922613 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -422.708815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.708815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.708815 (E_RNA) where: Base-Base interactions energy: -299.599 where: short stacking energy: -129.319 Base-Backbone interact. energy: -0.415 local terms energy: -122.694149 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -31.891 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -606.611172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.611172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.611172 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -175.618 Base-Backbone interact. energy: -0.045 local terms energy: -166.745460 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -601.541080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.541080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.541080 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.507 local terms energy: -159.073197 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -26.229 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: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -597.619609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.619609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619609 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.168 local terms energy: -167.915703 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -592.148565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.148565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148565 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.000 local terms energy: -157.442151 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.578 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: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -554.178611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.178611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.178611 (E_RNA) where: Base-Base interactions energy: -401.542 where: short stacking energy: -150.231 Base-Backbone interact. energy: -0.713 local terms energy: -151.923324 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -560.545441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.545441 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.007 local terms energy: -133.765229 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -561.270448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270448 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.202 local terms energy: -153.049077 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.027 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -541.753051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.753051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.753051 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -158.419 Base-Backbone interact. energy: 0.467 local terms energy: -134.299429 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -536.081764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.081764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.081764 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.131 local terms energy: -132.025458 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -15.394 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -422.619350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.619350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.619350 (E_RNA) where: Base-Base interactions energy: -299.851 where: short stacking energy: -119.683 Base-Backbone interact. energy: -0.620 local terms energy: -122.148120 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -31.380 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: 458 Temperature: 0.900000 Total energy: -608.335183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.335183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.335183 (E_RNA) where: Base-Base interactions energy: -444.056 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.000 local terms energy: -164.278604 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.319 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: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -599.353034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353034 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.012 local terms energy: -164.474459 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -594.234357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.234357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234357 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.044 local terms energy: -160.096195 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -580.087511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087511 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.234 local terms energy: -164.761444 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -48.353 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -579.554067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.554067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554067 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.304 local terms energy: -151.316960 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -565.198621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.198621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.198621 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.049 local terms energy: -139.770670 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -13.499 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -556.846720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.846720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.846720 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -162.968 Base-Backbone interact. energy: 0.684 local terms energy: -140.562718 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -537.670874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.670874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.670874 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -154.895 Base-Backbone interact. energy: 0.269 local terms energy: -143.067552 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.441 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -543.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.363075 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.002 local terms energy: -140.115193 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -42.835 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: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -415.622201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.622201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.622201 (E_RNA) where: Base-Base interactions energy: -285.396 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.180 local terms energy: -130.046323 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -611.188510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188510 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.764 local terms energy: -167.680618 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -51.541 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -594.940370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.940370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.940370 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.003 local terms energy: -160.208538 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.148 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: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -601.554192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.554192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.554192 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.137 local terms energy: -165.371112 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.331069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.331069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.331069 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.276 local terms energy: -148.772250 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.374 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: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -576.255809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.255809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255809 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.619 local terms energy: -159.149555 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.384 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -563.548775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548775 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.091 local terms energy: -151.056210 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -558.856044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.856044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856044 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.025 local terms energy: -148.898415 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -541.776083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776083 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.940 local terms energy: -128.514055 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -537.514228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.514228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.514228 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.079 local terms energy: -136.090917 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.119 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -397.478169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.478169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.478169 (E_RNA) where: Base-Base interactions energy: -283.166 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.141 local terms energy: -114.171952 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -28.966 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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -607.482493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.482493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.482493 (E_RNA) where: Base-Base interactions energy: -449.473 where: short stacking energy: -178.062 Base-Backbone interact. energy: -0.001 local terms energy: -158.009374 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.454 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -598.507733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.507733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.507733 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.195 local terms energy: -161.233088 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -47.195 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -584.079580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079580 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.182 local terms energy: -153.910984 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.928 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: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -586.403392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.403392 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.197 local terms energy: -161.419213 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.477 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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -579.094417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.094417 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.159 local terms energy: -157.863578 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -563.919444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.919444 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.239 local terms energy: -145.359008 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -549.626529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.626529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.626529 (E_RNA) where: Base-Base interactions energy: -405.839 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.124 local terms energy: -144.116038 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -551.903304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903304 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.001 local terms energy: -141.795416 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -16.019 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -534.768966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.768966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.768966 (E_RNA) where: Base-Base interactions energy: -389.140 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.111 local terms energy: -146.070579 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -396.017245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.017245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.017245 (E_RNA) where: Base-Base interactions energy: -289.329 where: short stacking energy: -117.258 Base-Backbone interact. energy: 1.441 local terms energy: -108.128810 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -608.141649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.141649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.141649 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.001 local terms energy: -164.815063 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -596.747819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.747819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747819 (E_RNA) where: Base-Base interactions energy: -444.186 where: short stacking energy: -177.926 Base-Backbone interact. energy: -0.003 local terms energy: -152.558498 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -50.186 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -585.019592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019592 (E_RNA) where: Base-Base interactions energy: -428.972 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.262 local terms energy: -155.786034 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -44.716 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: 461 Temperature: 1.050000 Total energy: -594.831257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.831257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831257 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -178.435 Base-Backbone interact. energy: -0.045 local terms energy: -159.394789 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -579.699793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699793 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.008 local terms energy: -148.226450 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.882 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: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -556.068678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.068678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068678 (E_RNA) where: Base-Base interactions energy: -405.126 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.040 local terms energy: -150.902462 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -43.909 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -548.716429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.716429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.716429 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -157.694 Base-Backbone interact. energy: 0.218 local terms energy: -146.494545 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -528.304835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.304835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.304835 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.006 local terms energy: -125.005553 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -45.333 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -535.195878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.195878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.195878 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -150.121 Base-Backbone interact. energy: 0.396 local terms energy: -138.534081 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.222 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -391.016609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.016609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.016609 (E_RNA) where: Base-Base interactions energy: -280.521 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.704 local terms energy: -109.791032 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -29.647 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: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -604.418969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.418969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418969 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -175.453 Base-Backbone interact. energy: -0.000 local terms energy: -162.226036 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -599.613621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613621 (E_RNA) where: Base-Base interactions energy: -445.581 where: short stacking energy: -177.136 Base-Backbone interact. energy: -0.005 local terms energy: -154.027276 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -592.209971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.209971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209971 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -175.448 Base-Backbone interact. energy: -0.006 local terms energy: -156.304662 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -587.519721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519721 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -175.208 Base-Backbone interact. energy: -0.004 local terms energy: -143.769057 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -50.220 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -572.827158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.827158 (E_RNA) where: Base-Base interactions energy: -433.451 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.403 local terms energy: -138.973105 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -582.298017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298017 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.016 local terms energy: -152.132378 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -50.775 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: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -559.092223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.092223 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.233 local terms energy: -139.606154 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -23.292 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: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -560.203864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.203864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.203864 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -161.431 Base-Backbone interact. energy: 0.625 local terms energy: -141.718229 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.542 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -543.406394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.406394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.406394 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.446 local terms energy: -133.912052 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -421.337877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.337877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.337877 (E_RNA) where: Base-Base interactions energy: -297.189 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.015 local terms energy: -124.133122 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -610.000747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.000747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.000747 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.248 local terms energy: -166.281099 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -609.419703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.419703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.419703 (E_RNA) where: Base-Base interactions energy: -446.923 where: short stacking energy: -179.005 Base-Backbone interact. energy: -0.001 local terms energy: -162.495254 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.645 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: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -590.504133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504133 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.238 local terms energy: -153.338886 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -580.225061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.225061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.225061 (E_RNA) where: Base-Base interactions energy: -431.850 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.009 local terms energy: -148.366076 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -47.631 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: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -570.754544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.754544 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.174 local terms energy: -148.556389 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.867 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -574.460870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460870 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -159.820 Base-Backbone interact. energy: 0.197 local terms energy: -164.248786 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.225 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: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -547.492265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.492265 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.730 local terms energy: -146.052333 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -548.715740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.715740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715740 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.008 local terms energy: -150.282204 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -544.292771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.292771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.292771 (E_RNA) where: Base-Base interactions energy: -404.936 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.397 local terms energy: -138.959151 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -42.155 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: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -456.359054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.359054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.359054 (E_RNA) where: Base-Base interactions energy: -329.835 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.373 local terms energy: -126.151231 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -615.412355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.412355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.412355 (E_RNA) where: Base-Base interactions energy: -449.337 where: short stacking energy: -177.937 Base-Backbone interact. energy: -0.002 local terms energy: -166.782996 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -592.566345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566345 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.003 local terms energy: -164.356916 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -26.594 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -584.806418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.806418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806418 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.571 local terms energy: -156.507660 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -581.282802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.282802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282802 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.242 local terms energy: -154.650413 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.402 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -577.459791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.459791 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.001 local terms energy: -159.187074 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -558.418490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.418490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.418490 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.167 local terms energy: -149.129789 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.283 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: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -556.710476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.710476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.710476 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.043 local terms energy: -142.995290 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -554.111267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111267 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -159.113 Base-Backbone interact. energy: -1.678 local terms energy: -140.725069 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -42.251 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -534.064760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.064760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.064760 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.309 local terms energy: -134.854560 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -42.731 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: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -446.927379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.927379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.927379 (E_RNA) where: Base-Base interactions energy: -337.437 where: short stacking energy: -127.092 Base-Backbone interact. energy: -0.232 local terms energy: -110.074971 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -604.014287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.014287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014287 (E_RNA) where: Base-Base interactions energy: -443.381 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.001 local terms energy: -160.631937 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -606.493416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.493416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.493416 (E_RNA) where: Base-Base interactions energy: -433.725 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.054 local terms energy: -172.715051 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -46.491 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -586.044549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.044549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044549 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.230 local terms energy: -155.807081 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.697 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: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -578.043449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.043449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.043449 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.009 local terms energy: -158.934440 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -577.665131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665131 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.280 local terms energy: -165.172172 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -570.632943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632943 (E_RNA) where: Base-Base interactions energy: -435.318 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.166 local terms energy: -135.924367 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -565.440726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.440726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440726 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.185 local terms energy: -143.467693 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -46.304 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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -544.464734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.464734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.464734 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.021 local terms energy: -128.580733 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -538.452900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.452900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.452900 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.215 local terms energy: -136.139158 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -466.201557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.201557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.201557 (E_RNA) where: Base-Base interactions energy: -334.513 where: short stacking energy: -133.968 Base-Backbone interact. energy: -0.077 local terms energy: -131.611340 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -34.359 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: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -605.245205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.245205 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.001 local terms energy: -162.310235 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -601.141476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141476 (E_RNA) where: Base-Base interactions energy: -442.094 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.004 local terms energy: -159.043895 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -582.920842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.920842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.920842 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.489 local terms energy: -150.043534 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.970 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: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -572.696712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696712 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.001 local terms energy: -140.016674 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -571.839713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.839713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.839713 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.752 local terms energy: -159.722292 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.689 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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -571.211920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.211920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.211920 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.002 local terms energy: -159.021534 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -22.827 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: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -536.353877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.353877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.353877 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.580 local terms energy: -133.999842 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -535.413525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.413525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.413525 (E_RNA) where: Base-Base interactions energy: -396.923 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.590 local terms energy: -137.900112 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -546.088457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.088457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088457 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.896 local terms energy: -135.355227 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -535.419687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.419687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.419687 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -153.565 Base-Backbone interact. energy: 1.006 local terms energy: -147.540550 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -605.002035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.002035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002035 (E_RNA) where: Base-Base interactions energy: -440.039 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.001 local terms energy: -164.961694 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.962 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: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -593.594354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.594354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.594354 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.209 local terms energy: -158.898832 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.772 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: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -588.104220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104220 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.869 local terms energy: -149.475485 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -582.614802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.614802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.614802 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.001 local terms energy: -159.334846 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -574.927393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.927393 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.217 local terms energy: -148.386277 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.054 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: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -551.621418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.621418 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.003 local terms energy: -145.312923 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -20.595 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -547.410577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.410577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.410577 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.053 local terms energy: -138.879810 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.429 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: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -539.623410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.623410 (E_RNA) where: Base-Base interactions energy: -404.641 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.065 local terms energy: -134.917263 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -15.658 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: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -532.853438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.853438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.853438 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.606 local terms energy: -136.418835 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -41.410 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: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -530.564320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.564320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.564320 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.111 local terms energy: -124.108504 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -603.302357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.302357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302357 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.251 local terms energy: -172.387364 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -598.471356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.471356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.471356 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.000 local terms energy: -156.904790 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -584.602293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.602293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602293 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.028 local terms energy: -154.783505 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -22.343 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -590.705833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705833 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -175.530 Base-Backbone interact. energy: -0.001 local terms energy: -156.697297 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.987 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: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -580.216631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216631 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.003 local terms energy: -154.802327 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.819 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -569.349270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.349270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.349270 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.109 local terms energy: -149.082122 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -539.788151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.788151 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.431 local terms energy: -137.029576 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -45.856 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -548.057431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.057431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.057431 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.397 local terms energy: -131.864978 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -541.684124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.684124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.684124 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.011 local terms energy: -138.230200 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -18.346 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -504.177113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.177113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.177113 (E_RNA) where: Base-Base interactions energy: -372.580 where: short stacking energy: -141.546 Base-Backbone interact. energy: 0.125 local terms energy: -131.721920 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -41.385 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: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -601.394891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.394891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394891 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.001 local terms energy: -162.046506 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -47.818 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: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -595.368816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368816 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -178.212 Base-Backbone interact. energy: -0.577 local terms energy: -153.853430 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -603.207888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.207888 (E_RNA) where: Base-Base interactions energy: -437.579 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.001 local terms energy: -165.821394 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -581.667443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.667443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.667443 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.319 local terms energy: -158.798435 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -44.425 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -588.090808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.090808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090808 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.000 local terms energy: -152.953639 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -45.993 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -563.472962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.472962 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.472 local terms energy: -155.870793 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -559.222018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222018 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.001 local terms energy: -137.598258 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -544.199883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.199883 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.129 local terms energy: -141.167395 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -538.053016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.053016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.053016 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.622 local terms energy: -135.597538 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -47.382 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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -520.223487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.223487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.223487 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.053 local terms energy: -126.287799 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -38.287 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: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -605.401330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.401330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.401330 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -176.057 Base-Backbone interact. energy: -1.082 local terms energy: -158.681938 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -600.049351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.049351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.049351 (E_RNA) where: Base-Base interactions energy: -437.070 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.001 local terms energy: -163.729117 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -592.491883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.491883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.491883 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -175.996 Base-Backbone interact. energy: -0.041 local terms energy: -148.866511 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -576.422563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.422563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.422563 (E_RNA) where: Base-Base interactions energy: -421.223 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.001 local terms energy: -155.371788 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.171 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: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -578.754112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.754112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.754112 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -169.310 Base-Backbone interact. energy: 0.087 local terms energy: -152.995738 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -569.506741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.506741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506741 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.005 local terms energy: -136.751343 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -554.674077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.674077 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.035 local terms energy: -144.560083 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -551.434123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.434123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.434123 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -143.501868 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -46.499 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: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -542.946078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.946078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.946078 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.387 local terms energy: -134.831111 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -43.208 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -516.437387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.437387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.437387 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.428 local terms energy: -131.791219 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -38.456 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: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -609.321089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.321089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.321089 (E_RNA) where: Base-Base interactions energy: -450.138 where: short stacking energy: -174.391 Base-Backbone interact. energy: -0.008 local terms energy: -159.175070 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -25.224 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: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -587.736680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.736680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.736680 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -164.029 Base-Backbone interact. energy: 0.180 local terms energy: -165.463927 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -587.784623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.784623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.784623 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.099 local terms energy: -153.915628 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -587.038639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.038639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038639 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.128 local terms energy: -154.384168 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -584.992852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992852 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.010 local terms energy: -151.099255 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -564.297210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.297210 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.588 local terms energy: -148.685696 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.492 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: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -547.612694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.612694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.612694 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.102 local terms energy: -145.151176 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -17.841 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: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -545.757718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.757718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.757718 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.044 local terms energy: -130.794287 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -43.383 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -536.835191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.835191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.835191 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.325 local terms energy: -142.349616 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -543.147192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.147192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147192 (E_RNA) where: Base-Base interactions energy: -404.859 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.043 local terms energy: -138.244605 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -603.804254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.804254 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.280 local terms energy: -168.948127 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.288 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: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -600.194195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.194195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194195 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.044 local terms energy: -163.862077 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -585.926554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.926554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926554 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -163.415 Base-Backbone interact. energy: -1.120 local terms energy: -156.702594 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -575.262896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.262896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262896 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.085 local terms energy: -149.029934 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -20.111 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -580.018872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.018872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018872 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.001 local terms energy: -152.334262 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -566.097321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097321 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.011 local terms energy: -154.952507 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -551.780444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.780444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.780444 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.257 local terms energy: -142.168790 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -23.513 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: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -544.240507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.240507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.240507 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -156.703 Base-Backbone interact. energy: 0.102 local terms energy: -133.988892 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -41.855 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -548.162390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.162390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.162390 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.001 local terms energy: -138.640068 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -537.110593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.110593 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.001 local terms energy: -145.379257 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -599.332455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.332455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.332455 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.001 local terms energy: -159.681191 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -597.791058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.791058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791058 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.261 local terms energy: -158.662613 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -590.934365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.934365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.934365 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.001 local terms energy: -164.197561 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -586.083586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.083586 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.077 local terms energy: -160.929418 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -46.819 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: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -569.157975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.157975 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.601 local terms energy: -147.253658 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -563.232752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.232752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232752 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.470 local terms energy: -144.881646 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -573.624375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.624375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.624375 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.001 local terms energy: -143.671473 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -552.979327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.979327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979327 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.891 local terms energy: -143.791015 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -42.593 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: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -532.652343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.652343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.652343 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.280 local terms energy: -121.115122 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -12.122 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -521.140702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.140702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.140702 (E_RNA) where: Base-Base interactions energy: -383.905 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.160 local terms energy: -137.189659 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -604.878523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.878523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878523 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -180.029 Base-Backbone interact. energy: -0.001 local terms energy: -162.928144 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.869 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -596.135450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.135450 (E_RNA) where: Base-Base interactions energy: -436.861 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.116 local terms energy: -162.767173 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -581.514147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514147 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.559 local terms energy: -149.443220 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -26.417 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: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -573.896478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.896478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896478 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.260 local terms energy: -157.878359 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.773 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: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -568.264586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264586 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.001 local terms energy: -145.957495 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -566.644931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.644931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.644931 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.029 local terms energy: -144.275406 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -562.820941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.820941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.820941 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.093 local terms energy: -147.845715 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -541.789055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.789055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.789055 (E_RNA) where: Base-Base interactions energy: -398.775 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.001 local terms energy: -143.012991 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -18.439 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: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -547.315783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.315783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315783 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.046 local terms energy: -143.859531 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -22.387 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: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -537.115170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.115170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.115170 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.106 local terms energy: -141.102874 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -600.585122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.585122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.585122 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -174.350 Base-Backbone interact. energy: -0.672 local terms energy: -161.036872 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -24.855 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -601.291365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.291365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.291365 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -179.607 Base-Backbone interact. energy: -0.291 local terms energy: -160.606310 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -580.859645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859645 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.774 local terms energy: -155.773922 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -48.366 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: 475 Temperature: 1.050000 Total energy: -582.070626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.070626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.070626 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.070 local terms energy: -158.569688 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -561.699432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.699432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.699432 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.072 local terms energy: -142.650132 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -43.696 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: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -570.329397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.329397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.329397 (E_RNA) where: Base-Base interactions energy: -420.400 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.024 local terms energy: -149.905650 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.215 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: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -566.920292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.920292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.920292 (E_RNA) where: Base-Base interactions energy: -427.298 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.002 local terms energy: -139.619783 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -555.966127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.966127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.966127 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.592 local terms energy: -154.192835 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -24.153 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -541.305347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.305347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.305347 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.001 local terms energy: -137.558474 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -540.544305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.544305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544305 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.001 local terms energy: -137.213612 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -599.205365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.205365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205365 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.002 local terms energy: -161.264919 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -51.357 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -601.485752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.485752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485752 (E_RNA) where: Base-Base interactions energy: -442.208 where: short stacking energy: -180.609 Base-Backbone interact. energy: -0.042 local terms energy: -159.236176 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -582.573064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.573064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573064 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.018 local terms energy: -157.743118 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.830 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: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -582.503023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503023 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.165 local terms energy: -153.586278 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -589.025669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025669 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.633 local terms energy: -166.733542 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -27.632 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: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -552.593783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.593783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593783 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -155.296 Base-Backbone interact. energy: 0.967 local terms energy: -147.563009 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -46.167 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -567.876913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.876913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.876913 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -176.483 Base-Backbone interact. energy: -0.003 local terms energy: -143.728109 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -46.828 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: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -536.795747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.795747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.795747 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.390 local terms energy: -132.249695 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -551.141657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141657 (E_RNA) where: Base-Base interactions energy: -410.140 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.594 local terms energy: -141.347220 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -20.124 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: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -532.863817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.863817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.863817 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -157.478 Base-Backbone interact. energy: -1.149 local terms energy: -132.551177 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -610.751494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751494 (E_RNA) where: Base-Base interactions energy: -447.654 where: short stacking energy: -180.426 Base-Backbone interact. energy: -0.599 local terms energy: -162.498510 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.139 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: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -591.032693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.032693 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.314 local terms energy: -166.696523 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -593.637715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.637715 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.003 local terms energy: -159.620660 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.057 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: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -585.019282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019282 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.026 local terms energy: -151.061736 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -46.601 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: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -571.133812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.133812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133812 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.056 local terms energy: -141.495589 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -48.427 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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -572.915136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915136 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.881 local terms energy: -149.055818 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -562.150620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.150620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150620 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.069 local terms energy: -142.589169 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.578 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: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -556.790381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.790381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.790381 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.001 local terms energy: -148.418728 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -19.054 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: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -545.156647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.156647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.156647 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.076 local terms energy: -136.935181 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -524.768398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.768398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.768398 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.246 local terms energy: -132.358345 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -42.372 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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -599.857223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857223 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.003 local terms energy: -164.947309 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -598.250464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.250464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250464 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.002 local terms energy: -155.376755 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -47.607 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: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -588.527643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527643 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.322 local terms energy: -154.722416 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -582.911801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.911801 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.157 local terms energy: -156.297339 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -572.271744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.271744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271744 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.044 local terms energy: -157.206990 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -554.080929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.080929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080929 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.054 local terms energy: -140.188516 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -548.648365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.648365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.648365 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.630 local terms energy: -138.980122 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.146 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: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -537.929391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.929391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.929391 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.002 local terms energy: -128.544241 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -523.209170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.209170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.209170 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.312 local terms energy: -122.041081 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -544.384726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.384726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.384726 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.193 local terms energy: -136.556301 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -605.459338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.459338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459338 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.421 local terms energy: -171.192982 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -603.978491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.978491 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -180.358 Base-Backbone interact. energy: -0.007 local terms energy: -161.066927 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -577.978718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.978718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978718 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.008 local terms energy: -154.656180 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.576 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: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -588.116707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.116707 (E_RNA) where: Base-Base interactions energy: -426.803 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.122 local terms energy: -161.191489 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -587.101942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.101942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101942 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.239 local terms energy: -153.753459 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.887 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: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -565.807743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.807743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807743 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.239 local terms energy: -143.344427 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.028 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -560.038046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.038046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038046 (E_RNA) where: Base-Base interactions energy: -410.164 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.070 local terms energy: -149.804387 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -553.930875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.930875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.930875 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.109 local terms energy: -141.758221 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -528.602073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.602073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.602073 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -155.429 Base-Backbone interact. energy: 1.176 local terms energy: -132.878526 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -43.163 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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -517.552305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.552305 (E_RNA) where: Base-Base interactions energy: -379.893 where: short stacking energy: -154.284 Base-Backbone interact. energy: 0.411 local terms energy: -138.069563 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -43.444 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: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -603.717920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.717920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.717920 (E_RNA) where: Base-Base interactions energy: -439.396 where: short stacking energy: -179.629 Base-Backbone interact. energy: -0.041 local terms energy: -164.280525 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -598.566916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.566916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566916 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.001 local terms energy: -163.600131 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -590.705480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705480 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.314 local terms energy: -161.175752 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -586.252281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252281 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.478 local terms energy: -157.119937 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -50.086 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: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -586.998014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998014 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.042 local terms energy: -162.576679 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -549.978284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.978284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978284 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.116 local terms energy: -141.499358 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -21.821 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -564.591760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.591760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.591760 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.014 local terms energy: -156.146523 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -25.241 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -534.188819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.188819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.188819 (E_RNA) where: Base-Base interactions energy: -393.397 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.506 local terms energy: -140.285753 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -532.285095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.285095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.285095 (E_RNA) where: Base-Base interactions energy: -397.873 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.006 local terms energy: -134.406376 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -520.168647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.168647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168647 (E_RNA) where: Base-Base interactions energy: -383.179 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.203 local terms energy: -136.786828 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -598.911384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.911384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.911384 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.170 local terms energy: -163.984470 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -604.051414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.051414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051414 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -174.607 Base-Backbone interact. energy: -1.330 local terms energy: -163.898729 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -27.219 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -590.928688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.928688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928688 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.041 local terms energy: -158.006655 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -46.942 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: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -574.486999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486999 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.047 local terms energy: -152.925496 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -585.672056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.672056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672056 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.615 local terms energy: -156.175157 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -47.714 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -567.661933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.661933 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.001 local terms energy: -152.812173 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.505 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -534.123714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.123714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.123714 (E_RNA) where: Base-Base interactions energy: -389.167 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.713 local terms energy: -144.242895 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -41.541 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: 481 Temperature: 1.250000 Total energy: -539.225191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.225191 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -154.447 Base-Backbone interact. energy: 1.618 local terms energy: -141.846314 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -541.650004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.650004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.650004 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.748 local terms energy: -136.923274 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -46.290 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: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -543.393254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.393254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.393254 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.137 local terms energy: -137.495732 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -40.461 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: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -612.570833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.570833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.570833 (E_RNA) where: Base-Base interactions energy: -450.595 where: short stacking energy: -182.053 Base-Backbone interact. energy: -0.601 local terms energy: -161.375515 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -606.723153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.723153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.723153 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.002 local terms energy: -166.454310 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -50.581 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -594.693394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693394 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.046 local terms energy: -168.728581 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.180 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: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -573.455705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455705 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.917 local terms energy: -150.112052 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.508 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: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -566.285942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285942 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.002 local terms energy: -158.624494 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.161 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -576.340524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.340524 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.360 local terms energy: -149.818932 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -561.899998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.899998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.899998 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.028 local terms energy: -151.039943 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -551.834135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834135 (E_RNA) where: Base-Base interactions energy: -410.646 where: short stacking energy: -165.801 Base-Backbone interact. energy: 1.854 local terms energy: -143.042363 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -552.436352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.436352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.436352 (E_RNA) where: Base-Base interactions energy: -402.088 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.004 local terms energy: -150.343801 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -46.683 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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -538.401542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.401542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.401542 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -159.535 Base-Backbone interact. energy: 0.048 local terms energy: -138.873811 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -43.291 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: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -602.076309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.076309 (E_RNA) where: Base-Base interactions energy: -447.278 where: short stacking energy: -181.484 Base-Backbone interact. energy: -0.001 local terms energy: -155.000793 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.198 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: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -597.088621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.088621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088621 (E_RNA) where: Base-Base interactions energy: -442.445 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.043 local terms energy: -154.600309 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.638 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: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -583.968687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.968687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968687 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.044 local terms energy: -156.056274 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -571.701551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.701551 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.427 local terms energy: -141.696779 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -576.842534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842534 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -168.373 Base-Backbone interact. energy: 0.039 local terms energy: -159.071099 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -569.718697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.718697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718697 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.361 local terms energy: -146.065553 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -46.614 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -569.468164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.468164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468164 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.076 local terms energy: -150.711031 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -546.656595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.656595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.656595 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.011 local terms energy: -137.864728 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -16.367 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: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -545.947741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.947741 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -154.356 Base-Backbone interact. energy: 0.624 local terms energy: -139.584500 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -38.756 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -517.299715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.299715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.299715 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -154.385 Base-Backbone interact. energy: 0.591 local terms energy: -125.437685 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -41.959 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -602.870036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.870036 (E_RNA) where: Base-Base interactions energy: -441.664 where: short stacking energy: -180.208 Base-Backbone interact. energy: -0.164 local terms energy: -161.041688 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.181 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: 484 Temperature: 0.950000 Total energy: -605.118730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.118730 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -180.815 Base-Backbone interact. energy: -0.212 local terms energy: -160.684426 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -25.444 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: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -594.758915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.758915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.758915 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.003 local terms energy: -157.143876 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -47.063 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -581.966903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.966903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.966903 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.215 local terms energy: -147.521178 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -579.517376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.517376 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.490 local terms energy: -160.636625 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -559.269960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.269960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269960 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.007 local terms energy: -148.401756 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.774 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: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -553.659000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.659000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659000 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.166 local terms energy: -136.571969 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -19.208 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: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -546.726179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.726179 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.003 local terms energy: -140.180782 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -22.054 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: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -535.152983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.152983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.152983 (E_RNA) where: Base-Base interactions energy: -383.558 where: short stacking energy: -150.678 Base-Backbone interact. energy: -1.832 local terms energy: -150.762156 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -541.881496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.881496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881496 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.002 local terms energy: -129.069749 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -601.995283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.995283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.995283 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.036 local terms energy: -165.335537 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.116 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: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -583.258291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.258291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258291 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.040 local terms energy: -156.237340 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -594.732243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732243 (E_RNA) where: Base-Base interactions energy: -435.235 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.002 local terms energy: -159.495833 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -582.510182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.510182 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.122 local terms energy: -152.522114 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.493 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -585.959162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959162 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -173.890 Base-Backbone interact. energy: 0.853 local terms energy: -147.873134 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.918 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: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -569.430061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.430061 (E_RNA) where: Base-Base interactions energy: -420.490 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.005 local terms energy: -148.935331 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -557.488268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.488268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.488268 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.340 local terms energy: -144.889754 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -24.287 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: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -536.884214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.884214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.884214 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.010 local terms energy: -136.365948 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -17.908 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: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -549.399667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.399667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399667 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.414 local terms energy: -137.716692 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -46.190 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -528.877959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.877959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.877959 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.010 local terms energy: -131.595100 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -607.514172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514172 (E_RNA) where: Base-Base interactions energy: -449.051 where: short stacking energy: -179.488 Base-Backbone interact. energy: -0.001 local terms energy: -158.497375 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -600.867691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867691 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.016 local terms energy: -162.298818 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.873 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: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -601.385841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385841 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.002 local terms energy: -164.903993 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.004 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -581.612123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.612123 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.417 local terms energy: -149.127523 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.394 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: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -557.313477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.313477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.313477 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.018 local terms energy: -147.508084 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.129 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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -562.554458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554458 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.261 local terms energy: -138.398280 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -553.513602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.513602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.513602 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -162.462 Base-Backbone interact. energy: 1.297 local terms energy: -142.462874 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -502.804117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.804117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.804117 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.372 local terms energy: -126.815999 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -538.700250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.700250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.700250 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.113 local terms energy: -144.356455 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -516.765087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.765087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.765087 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.002 local terms energy: -129.009331 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -602.455153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.455153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.455153 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.554 local terms energy: -160.152642 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -595.706357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.706357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706357 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.104 local terms energy: -163.791363 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -593.523959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523959 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.008 local terms energy: -159.016478 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -586.956532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.956532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.956532 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.360 local terms energy: -150.848674 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -564.087041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.087041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.087041 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.004 local terms energy: -145.926108 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -554.095611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.095611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.095611 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.352 local terms energy: -146.538974 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -538.464522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.464522 (E_RNA) where: Base-Base interactions energy: -411.387 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.008 local terms energy: -128.650920 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -546.832381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.832381 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.127 local terms energy: -143.881844 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -541.520257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.520257 (E_RNA) where: Base-Base interactions energy: -391.586 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.217 local terms energy: -149.716591 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -537.822185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.822185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.822185 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.016 local terms energy: -137.009335 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -17.630 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -600.852643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.852643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852643 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -173.356 Base-Backbone interact. energy: -0.504 local terms energy: -161.958521 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.051 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: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -597.883932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.883932 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.001 local terms energy: -163.316445 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -584.539970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.539970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.539970 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.672 local terms energy: -162.463275 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -23.231 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -582.556981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.556981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556981 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.002 local terms energy: -152.477077 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.188 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: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -578.015511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015511 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.461 local terms energy: -159.949495 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -27.740 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: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -575.250997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250997 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -162.541 Base-Backbone interact. energy: 0.007 local terms energy: -157.853859 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -44.401 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: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -557.779423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.779423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.779423 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.137 local terms energy: -140.366781 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -537.562617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.562617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.562617 (E_RNA) where: Base-Base interactions energy: -410.091 where: short stacking energy: -163.140 Base-Backbone interact. energy: 1.799 local terms energy: -129.428250 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -520.678171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.678171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.678171 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.036 local terms energy: -130.977977 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -39.862 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: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -532.389873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389873 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.295 local terms energy: -141.937603 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -44.063 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: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -607.423233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.423233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423233 (E_RNA) where: Base-Base interactions energy: -447.712 where: short stacking energy: -183.948 Base-Backbone interact. energy: -0.044 local terms energy: -159.667165 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -49.655 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: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -597.015004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.015004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.015004 (E_RNA) where: Base-Base interactions energy: -436.971 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.003 local terms energy: -160.040802 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -24.183 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -582.057636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.057636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057636 (E_RNA) where: Base-Base interactions energy: -419.133 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.907 local terms energy: -162.017192 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -574.057214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.057214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.057214 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.014 local terms energy: -149.211249 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -45.693 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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -580.373008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373008 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.001 local terms energy: -149.457205 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -562.801162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.801162 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.001 local terms energy: -146.859351 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -562.074585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.074585 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.005 local terms energy: -143.415812 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -544.042929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.042929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.042929 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.005 local terms energy: -143.028142 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -43.875 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: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -540.202155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.202155 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.119 local terms energy: -136.350597 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -534.289866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.289866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.289866 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.556 local terms energy: -130.014167 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -608.668035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.668035 (E_RNA) where: Base-Base interactions energy: -437.876 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.011 local terms energy: -171.728518 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -596.592893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592893 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.342 local terms energy: -157.459124 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.645 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -579.407886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.407886 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.644 local terms energy: -150.387724 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -578.769429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769429 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.240 local terms energy: -157.305634 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.187 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: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -566.622542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.622542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.622542 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.101 local terms energy: -145.127342 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -553.720558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720558 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.136 local terms energy: -143.561893 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -551.068955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.068955 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.089 local terms energy: -141.880319 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -546.583584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.583584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583584 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.281 local terms energy: -132.280215 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.740 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: 490 Temperature: 1.300000 Total energy: -539.636688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.636688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.636688 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.332 local terms energy: -144.268371 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -43.358 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: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -531.595836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.595836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.595836 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.320 local terms energy: -134.254225 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -606.627831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.627831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627831 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.292 local terms energy: -169.551457 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -583.428525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.428525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428525 (E_RNA) where: Base-Base interactions energy: -427.618 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.293 local terms energy: -155.518135 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -589.665001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665001 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.002 local terms energy: -156.920058 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -578.539967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.539967 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.001 local terms energy: -157.742596 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -572.385409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385409 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.007 local terms energy: -150.183185 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -19.831 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: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -565.434572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.434572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434572 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.045 local terms energy: -149.479896 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -558.940839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.940839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.940839 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.604 local terms energy: -148.681657 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -46.665 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -555.037581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.037581 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.055 local terms energy: -132.042422 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -45.254 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: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -530.593141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.593141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.593141 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.580 local terms energy: -136.764549 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -518.872476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.872476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.872476 (E_RNA) where: Base-Base interactions energy: -398.949 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.493 local terms energy: -119.460723 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -605.979568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.979568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.979568 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.121 local terms energy: -172.524482 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -594.132397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.132397 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -177.697 Base-Backbone interact. energy: -0.123 local terms energy: -155.467356 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.307 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: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -599.222186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222186 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -174.541 Base-Backbone interact. energy: -0.001 local terms energy: -162.834348 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -50.978 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: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -585.525385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.525385 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.787 local terms energy: -160.077837 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.653 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: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -568.038726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038726 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.005 local terms energy: -147.358009 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -572.847132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.847132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847132 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.002 local terms energy: -147.860061 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.034 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: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -555.179761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.179761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.179761 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.369 local terms energy: -149.940211 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -18.778 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -540.607044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.607044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.607044 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.439 local terms energy: -141.209964 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.513 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: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -532.529132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.529132 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.001 local terms energy: -133.706325 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -528.649755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.649755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649755 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.052 local terms energy: -140.563068 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.082 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: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -608.657757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.657757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.657757 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.178 local terms energy: -172.854395 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.794 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: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -599.493686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.493686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493686 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -174.106 Base-Backbone interact. energy: 2.538 local terms energy: -162.731011 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -588.750783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.750783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.750783 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.039 local terms energy: -156.000101 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -580.436800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.436800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436800 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.586 local terms energy: -149.273576 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -576.075024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075024 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.245 local terms energy: -153.401050 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -567.974419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.974419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.974419 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.724 local terms energy: -150.033573 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -46.626 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: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -562.301574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.301574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301574 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.043 local terms energy: -129.656053 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -15.358 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -537.287698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.287698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.287698 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.729 local terms energy: -140.652132 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -550.780362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.780362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.780362 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.286 local terms energy: -145.271557 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -528.173623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.173623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.173623 (E_RNA) where: Base-Base interactions energy: -384.711 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.015 local terms energy: -143.447413 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -614.175816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.175816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.175816 (E_RNA) where: Base-Base interactions energy: -444.331 where: short stacking energy: -181.916 Base-Backbone interact. energy: -0.002 local terms energy: -169.842886 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -27.726 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: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -611.345597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.345597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.345597 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -178.966 Base-Backbone interact. energy: -0.002 local terms energy: -169.922004 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -579.802817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802817 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.001 local terms energy: -148.370578 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -575.592899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.592899 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.735 local terms energy: -153.518208 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -562.961963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.961963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961963 (E_RNA) where: Base-Base interactions energy: -417.053 where: short stacking energy: -159.057 Base-Backbone interact. energy: -1.240 local terms energy: -144.727989 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -563.073601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.073601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.073601 (E_RNA) where: Base-Base interactions energy: -410.256 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.407 local terms energy: -152.409763 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -570.735235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.735235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735235 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.123 local terms energy: -146.592176 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -551.301805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.301805 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.614 local terms energy: -140.822410 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.233 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -545.258226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.258226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.258226 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.000 local terms energy: -138.945165 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.537 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: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -539.031130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.031130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031130 (E_RNA) where: Base-Base interactions energy: -414.840 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.020 local terms energy: -124.170833 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -610.736044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.736044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.736044 (E_RNA) where: Base-Base interactions energy: -447.226 where: short stacking energy: -175.056 Base-Backbone interact. energy: -0.450 local terms energy: -163.101026 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -607.552854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.552854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552854 (E_RNA) where: Base-Base interactions energy: -442.426 where: short stacking energy: -181.348 Base-Backbone interact. energy: -0.125 local terms energy: -165.001334 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.339 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -587.937553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937553 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.002 local terms energy: -157.631310 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.037 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: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -576.391508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.391508 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.230 local terms energy: -147.523171 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -570.894186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.894186 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.107 local terms energy: -149.934992 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.016 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -559.166060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.166060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.166060 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.635 local terms energy: -141.663830 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -22.447 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -553.344574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344574 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -158.985 Base-Backbone interact. energy: 0.690 local terms energy: -147.527939 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -18.289 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: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -549.133678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.133678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133678 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.020 local terms energy: -145.533228 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -515.143535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.143535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.143535 (E_RNA) where: Base-Base interactions energy: -380.087 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.039 local terms energy: -135.017507 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -19.830 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -529.997881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.997881 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.033 local terms energy: -138.341990 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -600.545149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.545149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545149 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -175.120 Base-Backbone interact. energy: -0.004 local terms energy: -163.981524 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -25.062 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: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -597.894290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.894290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894290 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -175.002 Base-Backbone interact. energy: -1.323 local terms energy: -157.403408 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.072 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: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -585.395423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.395423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395423 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.447 local terms energy: -159.501095 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -565.790034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790034 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.100 local terms energy: -140.482092 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -577.289481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.289481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289481 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.043 local terms energy: -156.706429 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -559.066950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.066950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066950 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.001 local terms energy: -148.005326 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -573.403127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.403127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403127 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.124 local terms energy: -158.693169 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -26.304 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -540.976348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.976348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.976348 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.446 local terms energy: -140.763830 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -530.046637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.046637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.046637 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.024 local terms energy: -137.909683 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -526.413426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.413426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.413426 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.031 local terms energy: -136.117642 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -604.202769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202769 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -176.529 Base-Backbone interact. energy: -0.001 local terms energy: -163.618024 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -587.195758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195758 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -173.896 Base-Backbone interact. energy: -0.174 local terms energy: -156.237716 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -596.725283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.725283 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.292 local terms energy: -154.986478 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -574.547494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.547494 (E_RNA) where: Base-Base interactions energy: -429.536 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.001 local terms energy: -145.010782 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.997 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -561.680123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.680123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.680123 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.002 local terms energy: -146.933770 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -25.252 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: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -574.828721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.828721 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.001 local terms energy: -149.699837 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -559.157120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157120 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -161.031 Base-Backbone interact. energy: 0.636 local terms energy: -147.960633 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -541.681872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.681872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.681872 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.281 local terms energy: -135.818605 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -547.136045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.136045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.136045 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.281 local terms energy: -145.712305 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.051 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: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -539.672327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.672327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672327 (E_RNA) where: Base-Base interactions energy: -395.912 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.001 local terms energy: -143.759625 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -15.801 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)