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-ad84508c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA_1-ad84508c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-ad84508c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA_1-ad84508c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-ad84508c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA_1-ad84508c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-ad84508c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA_1-ad84508c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-ad84508c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA_1-ad84508c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-ad84508c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA_1-ad84508c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-ad84508c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA_1-ad84508c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-ad84508c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA_1-ad84508c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-ad84508c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA_1-ad84508c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-ad84508c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA_1-ad84508c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -227.932564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.932564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.932564 (E_RNA) where: Base-Base interactions energy: -105.273 where: short stacking energy: -91.751 Base-Backbone interact. energy: -0.045 local terms energy: -122.614331 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -236.982750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.982750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.982750 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -105.446 Base-Backbone interact. energy: -0.164 local terms energy: -129.695465 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -201.840683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.840683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.840683 (E_RNA) where: Base-Base interactions energy: -91.101 where: short stacking energy: -87.704 Base-Backbone interact. energy: 0.128 local terms energy: -111.708585 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -197.893432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.893432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.893432 (E_RNA) where: Base-Base interactions energy: -82.665 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.012 local terms energy: -115.235063 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -168.425118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.425118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.425118 (E_RNA) where: Base-Base interactions energy: -61.997 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.188 local terms energy: -106.240000 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -15.449 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -189.480034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.480034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.480034 (E_RNA) where: Base-Base interactions energy: -90.601 where: short stacking energy: -62.841 Base-Backbone interact. energy: -0.097 local terms energy: -99.059182 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -162.690957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.690957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.690957 (E_RNA) where: Base-Base interactions energy: -60.614 where: short stacking energy: -58.828 Base-Backbone interact. energy: 3.304 local terms energy: -105.381497 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -147.621005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.621005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.621005 (E_RNA) where: Base-Base interactions energy: -49.678 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.577 local terms energy: -97.365875 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -139.335813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.335813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.335813 (E_RNA) where: Base-Base interactions energy: -48.695 where: short stacking energy: -38.441 Base-Backbone interact. energy: -0.422 local terms energy: -90.218508 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -2.221 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -130.953901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.953901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.953901 (E_RNA) where: Base-Base interactions energy: -48.012 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.109 local terms energy: -82.832968 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -234.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.692156 (E_RNA) where: Base-Base interactions energy: -98.444 where: short stacking energy: -90.241 Base-Backbone interact. energy: 0.459 local terms energy: -136.707371 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -225.069370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.069370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.069370 (E_RNA) where: Base-Base interactions energy: -97.668 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.106 local terms energy: -127.295328 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -209.700956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.700956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.700956 (E_RNA) where: Base-Base interactions energy: -94.418 where: short stacking energy: -77.878 Base-Backbone interact. energy: -0.442 local terms energy: -114.841905 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -205.862884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.862884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.862884 (E_RNA) where: Base-Base interactions energy: -102.428 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.639 local terms energy: -102.795563 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -9.798 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -175.197553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.197553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.197553 (E_RNA) where: Base-Base interactions energy: -69.209 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.436 local terms energy: -105.552490 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -156.858404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.858404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.858404 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -54.359 Base-Backbone interact. energy: -0.545 local terms energy: -93.397431 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -164.623142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.623142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.623142 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -56.730 Base-Backbone interact. energy: 1.348 local terms energy: -103.981958 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -145.034963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.034963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.034963 (E_RNA) where: Base-Base interactions energy: -46.071 where: short stacking energy: -36.459 Base-Backbone interact. energy: -1.240 local terms energy: -97.723990 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -1.508 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -150.869963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.869963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.869963 (E_RNA) where: Base-Base interactions energy: -67.847 where: short stacking energy: -38.014 Base-Backbone interact. energy: -0.946 local terms energy: -82.077102 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -134.372935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.372935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.372935 (E_RNA) where: Base-Base interactions energy: -37.681 where: short stacking energy: -33.806 Base-Backbone interact. energy: 0.868 local terms energy: -97.560169 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -298.992124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.992124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.992124 (E_RNA) where: Base-Base interactions energy: -171.358 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.174 local terms energy: -127.460373 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -238.757444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.757444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.757444 (E_RNA) where: Base-Base interactions energy: -109.302 where: short stacking energy: -94.259 Base-Backbone interact. energy: 1.072 local terms energy: -130.527365 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -19.353 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -263.582245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.582245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.582245 (E_RNA) where: Base-Base interactions energy: -152.465 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.095 local terms energy: -111.021861 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -242.892259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.892259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.892259 (E_RNA) where: Base-Base interactions energy: -132.091 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.437 local terms energy: -110.364150 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -233.166369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.166369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.166369 (E_RNA) where: Base-Base interactions energy: -111.477 where: short stacking energy: -71.434 Base-Backbone interact. energy: -0.232 local terms energy: -121.457028 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -183.051718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.051718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.051718 (E_RNA) where: Base-Base interactions energy: -88.478 where: short stacking energy: -67.994 Base-Backbone interact. energy: -0.263 local terms energy: -94.311294 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -195.029327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.029327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.029327 (E_RNA) where: Base-Base interactions energy: -96.754 where: short stacking energy: -59.012 Base-Backbone interact. energy: -0.816 local terms energy: -97.459026 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -136.997357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.997357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.997357 (E_RNA) where: Base-Base interactions energy: -54.420 where: short stacking energy: -53.785 Base-Backbone interact. energy: -0.644 local terms energy: -82.379445 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -171.989783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.989783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.989783 (E_RNA) where: Base-Base interactions energy: -87.877 where: short stacking energy: -52.403 Base-Backbone interact. energy: 0.678 local terms energy: -84.790496 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -131.412644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.412644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.412644 (E_RNA) where: Base-Base interactions energy: -55.028 where: short stacking energy: -48.143 Base-Backbone interact. energy: 0.705 local terms energy: -77.089454 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: 5.717 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -321.110846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.110846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.110846 (E_RNA) where: Base-Base interactions energy: -202.286 where: short stacking energy: -94.653 Base-Backbone interact. energy: 1.527 local terms energy: -120.352367 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -279.848333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.848333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.848333 (E_RNA) where: Base-Base interactions energy: -165.598 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.109 local terms energy: -114.141565 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -265.020893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.020893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.020893 (E_RNA) where: Base-Base interactions energy: -148.781 where: short stacking energy: -71.891 Base-Backbone interact. energy: 1.678 local terms energy: -117.918125 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -11.703 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -266.928280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.928280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.928280 (E_RNA) where: Base-Base interactions energy: -150.578 where: short stacking energy: -101.593 Base-Backbone interact. energy: -0.230 local terms energy: -116.120735 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -27.457 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -242.227416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.227416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.227416 (E_RNA) where: Base-Base interactions energy: -125.080 where: short stacking energy: -78.627 Base-Backbone interact. energy: -0.958 local terms energy: -116.189363 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -233.049743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.049743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.049743 (E_RNA) where: Base-Base interactions energy: -130.168 where: short stacking energy: -77.517 Base-Backbone interact. energy: -0.158 local terms energy: -102.723793 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -207.054015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.054015 (E_RNA) where: Base-Base interactions energy: -114.164 where: short stacking energy: -60.157 Base-Backbone interact. energy: 1.860 local terms energy: -94.749991 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -5.229 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -270.670720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.670720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.670720 (E_RNA) where: Base-Base interactions energy: -175.816 where: short stacking energy: -64.502 Base-Backbone interact. energy: -0.965 local terms energy: -93.888845 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -8.218 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -149.216519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.216519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.216519 (E_RNA) where: Base-Base interactions energy: -62.900 where: short stacking energy: -36.795 Base-Backbone interact. energy: 0.746 local terms energy: -87.062571 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -126.283104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.283104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.283104 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -41.336 Base-Backbone interact. energy: -0.985 local terms energy: -81.884368 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -327.543599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.543599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.543599 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.647 local terms energy: -132.803529 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -27.230 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -290.038643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.038643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.038643 (E_RNA) where: Base-Base interactions energy: -172.770 where: short stacking energy: -85.731 Base-Backbone interact. energy: -0.327 local terms energy: -116.940854 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -21.070 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -270.262065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.262065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.262065 (E_RNA) where: Base-Base interactions energy: -154.000 where: short stacking energy: -81.729 Base-Backbone interact. energy: 0.070 local terms energy: -116.332854 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -258.844237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.844237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.844237 (E_RNA) where: Base-Base interactions energy: -142.788 where: short stacking energy: -79.816 Base-Backbone interact. energy: -0.390 local terms energy: -115.666490 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -266.571864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.571864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.571864 (E_RNA) where: Base-Base interactions energy: -150.798 where: short stacking energy: -83.279 Base-Backbone interact. energy: -0.989 local terms energy: -114.785099 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -242.850484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.850484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.850484 (E_RNA) where: Base-Base interactions energy: -139.353 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.205 local terms energy: -103.292199 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -12.547 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: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -266.353330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.353330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.353330 (E_RNA) where: Base-Base interactions energy: -167.869 where: short stacking energy: -80.091 Base-Backbone interact. energy: -0.537 local terms energy: -97.947042 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -246.920720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.920720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.920720 (E_RNA) where: Base-Base interactions energy: -143.976 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.270 local terms energy: -102.674746 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -140.489189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.489189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.489189 (E_RNA) where: Base-Base interactions energy: -55.962 where: short stacking energy: -48.222 Base-Backbone interact. energy: -0.306 local terms energy: -84.220435 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -128.590895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.590895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.590895 (E_RNA) where: Base-Base interactions energy: -58.398 where: short stacking energy: -33.863 Base-Backbone interact. energy: 3.786 local terms energy: -73.978628 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -327.299052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.299052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.299052 (E_RNA) where: Base-Base interactions energy: -185.387 where: short stacking energy: -99.241 Base-Backbone interact. energy: -0.139 local terms energy: -141.773300 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -303.524680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524680 (E_RNA) where: Base-Base interactions energy: -193.075 where: short stacking energy: -85.318 Base-Backbone interact. energy: -0.069 local terms energy: -110.381143 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -21.414 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: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -263.219847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.219847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.219847 (E_RNA) where: Base-Base interactions energy: -131.632 where: short stacking energy: -85.201 Base-Backbone interact. energy: -0.136 local terms energy: -131.452052 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.359 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: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -260.674197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.674197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.674197 (E_RNA) where: Base-Base interactions energy: -140.860 where: short stacking energy: -74.001 Base-Backbone interact. energy: -1.165 local terms energy: -118.649235 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -264.844975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.844975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.844975 (E_RNA) where: Base-Base interactions energy: -158.958 where: short stacking energy: -81.980 Base-Backbone interact. energy: -2.399 local terms energy: -103.487580 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -252.678502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.678502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.678502 (E_RNA) where: Base-Base interactions energy: -143.335 where: short stacking energy: -86.383 Base-Backbone interact. energy: -0.205 local terms energy: -109.139026 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -17.989 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -224.550034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.550034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.550034 (E_RNA) where: Base-Base interactions energy: -132.084 where: short stacking energy: -76.032 Base-Backbone interact. energy: -0.476 local terms energy: -91.989523 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -291.009067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.009067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.009067 (E_RNA) where: Base-Base interactions energy: -173.341 where: short stacking energy: -79.537 Base-Backbone interact. energy: 1.562 local terms energy: -119.230821 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -151.996360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.996360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.996360 (E_RNA) where: Base-Base interactions energy: -81.292 where: short stacking energy: -43.423 Base-Backbone interact. energy: 3.148 local terms energy: -73.851968 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: 5.251 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -118.778053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.778053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.778053 (E_RNA) where: Base-Base interactions energy: -39.974 where: short stacking energy: -29.794 Base-Backbone interact. energy: -0.413 local terms energy: -78.965604 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: 8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -330.656921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.656921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.656921 (E_RNA) where: Base-Base interactions energy: -204.038 where: short stacking energy: -84.595 Base-Backbone interact. energy: -1.063 local terms energy: -125.555333 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -298.359023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.359023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.359023 (E_RNA) where: Base-Base interactions energy: -191.483 where: short stacking energy: -85.303 Base-Backbone interact. energy: -0.582 local terms energy: -106.293438 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -15.077 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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -296.265163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.265163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.265163 (E_RNA) where: Base-Base interactions energy: -169.583 where: short stacking energy: -96.309 Base-Backbone interact. energy: -0.243 local terms energy: -126.438449 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -237.136131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.136131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136131 (E_RNA) where: Base-Base interactions energy: -137.095 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.271 local terms energy: -99.770229 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -7.099 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: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -269.553356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.553356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.553356 (E_RNA) where: Base-Base interactions energy: -153.993 where: short stacking energy: -82.890 Base-Backbone interact. energy: -0.620 local terms energy: -114.940131 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -240.301752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.301752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.301752 (E_RNA) where: Base-Base interactions energy: -131.558 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.260 local terms energy: -108.483872 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -278.294535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.294535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.294535 (E_RNA) where: Base-Base interactions energy: -164.346 where: short stacking energy: -83.168 Base-Backbone interact. energy: 0.260 local terms energy: -114.594108 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -227.585309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.585309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.585309 (E_RNA) where: Base-Base interactions energy: -147.634 where: short stacking energy: -64.776 Base-Backbone interact. energy: -0.916 local terms energy: -79.036053 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -5.022 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -133.366979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.366979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.366979 (E_RNA) where: Base-Base interactions energy: -54.171 where: short stacking energy: -32.611 Base-Backbone interact. energy: 0.304 local terms energy: -79.499858 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: 0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -158.386763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.386763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.386763 (E_RNA) where: Base-Base interactions energy: -74.765 where: short stacking energy: -43.159 Base-Backbone interact. energy: -0.192 local terms energy: -83.429798 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -4.038 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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.867495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.867495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.867495 (E_RNA) where: Base-Base interactions energy: -202.636 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.699 local terms energy: -126.532330 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -354.398350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.398350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.398350 (E_RNA) where: Base-Base interactions energy: -230.358 where: short stacking energy: -95.707 Base-Backbone interact. energy: -0.822 local terms energy: -123.218222 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -22.145 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: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.621642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.621642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.621642 (E_RNA) where: Base-Base interactions energy: -178.677 where: short stacking energy: -97.152 Base-Backbone interact. energy: -0.998 local terms energy: -132.640717 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -294.448947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.448947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.448947 (E_RNA) where: Base-Base interactions energy: -186.384 where: short stacking energy: -77.807 Base-Backbone interact. energy: -0.271 local terms energy: -107.794631 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -204.015752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.015752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.015752 (E_RNA) where: Base-Base interactions energy: -109.123 where: short stacking energy: -33.920 Base-Backbone interact. energy: 0.109 local terms energy: -95.001186 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -315.104930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.104930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.104930 (E_RNA) where: Base-Base interactions energy: -204.646 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.192 local terms energy: -110.267074 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -245.683292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.683292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.683292 (E_RNA) where: Base-Base interactions energy: -145.331 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.690 local terms energy: -99.663111 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -237.760659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.760659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.760659 (E_RNA) where: Base-Base interactions energy: -140.917 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.179 local terms energy: -96.664149 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -130.932274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.932274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.932274 (E_RNA) where: Base-Base interactions energy: -51.001 where: short stacking energy: -45.322 Base-Backbone interact. energy: -0.051 local terms energy: -79.880013 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -136.027253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.027253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.027253 (E_RNA) where: Base-Base interactions energy: -64.817 where: short stacking energy: -41.720 Base-Backbone interact. energy: -0.352 local terms energy: -70.858376 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -13.045 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: 10 Temperature: 0.900000 Total energy: -391.361223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.361223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.361223 (E_RNA) where: Base-Base interactions energy: -256.207 where: short stacking energy: -110.922 Base-Backbone interact. energy: -0.337 local terms energy: -134.816756 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -307.243497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.243497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.243497 (E_RNA) where: Base-Base interactions energy: -195.969 where: short stacking energy: -85.176 Base-Backbone interact. energy: 0.314 local terms energy: -111.588207 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.666 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: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -323.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.931565 (E_RNA) where: Base-Base interactions energy: -197.835 where: short stacking energy: -101.638 Base-Backbone interact. energy: -1.482 local terms energy: -124.614336 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -19.962 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: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -303.969094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.969094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.969094 (E_RNA) where: Base-Base interactions energy: -184.669 where: short stacking energy: -87.554 Base-Backbone interact. energy: -0.094 local terms energy: -119.205938 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -361.587159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.587159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.587159 (E_RNA) where: Base-Base interactions energy: -242.532 where: short stacking energy: -93.094 Base-Backbone interact. energy: -0.133 local terms energy: -118.922046 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -24.623 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -206.561455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.561455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.561455 (E_RNA) where: Base-Base interactions energy: -129.376 where: short stacking energy: -63.685 Base-Backbone interact. energy: -0.762 local terms energy: -76.647368 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -286.925885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.925885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.925885 (E_RNA) where: Base-Base interactions energy: -181.242 where: short stacking energy: -79.691 Base-Backbone interact. energy: 0.592 local terms energy: -106.624491 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -218.866056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.866056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.866056 (E_RNA) where: Base-Base interactions energy: -134.004 where: short stacking energy: -65.593 Base-Backbone interact. energy: -0.447 local terms energy: -84.415915 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -3.269 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -141.796947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.796947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.796947 (E_RNA) where: Base-Base interactions energy: -75.606 where: short stacking energy: -52.562 Base-Backbone interact. energy: 2.565 local terms energy: -69.672984 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -143.930610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.930610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.930610 (E_RNA) where: Base-Base interactions energy: -50.341 where: short stacking energy: -38.519 Base-Backbone interact. energy: -0.773 local terms energy: -92.816613 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -418.958893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.958893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.958893 (E_RNA) where: Base-Base interactions energy: -290.507 where: short stacking energy: -113.076 Base-Backbone interact. energy: -1.679 local terms energy: -126.772694 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -352.558436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.558436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.558436 (E_RNA) where: Base-Base interactions energy: -228.696 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.238 local terms energy: -123.624826 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -277.943733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.943733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.943733 (E_RNA) where: Base-Base interactions energy: -153.008 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.197 local terms energy: -124.738619 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -377.018313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.018313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.018313 (E_RNA) where: Base-Base interactions energy: -244.204 where: short stacking energy: -119.859 Base-Backbone interact. energy: -1.227 local terms energy: -131.587830 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -260.847149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.847149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.847149 (E_RNA) where: Base-Base interactions energy: -166.336 where: short stacking energy: -78.623 Base-Backbone interact. energy: -0.674 local terms energy: -93.836874 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -341.253611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.253611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.253611 (E_RNA) where: Base-Base interactions energy: -225.358 where: short stacking energy: -107.385 Base-Backbone interact. energy: 0.137 local terms energy: -116.032642 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -168.326119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.326119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.326119 (E_RNA) where: Base-Base interactions energy: -77.453 where: short stacking energy: -53.346 Base-Backbone interact. energy: -0.368 local terms energy: -91.901122 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -228.465202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.465202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.465202 (E_RNA) where: Base-Base interactions energy: -133.471 where: short stacking energy: -65.875 Base-Backbone interact. energy: 1.757 local terms energy: -97.000896 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -125.871816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.871816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.871816 (E_RNA) where: Base-Base interactions energy: -41.735 where: short stacking energy: -29.922 Base-Backbone interact. energy: 5.527 local terms energy: -90.745670 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: 2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -160.391468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.391468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.391468 (E_RNA) where: Base-Base interactions energy: -78.552 where: short stacking energy: -46.483 Base-Backbone interact. energy: -0.116 local terms energy: -81.723339 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: 2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -447.176575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.176575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.176575 (E_RNA) where: Base-Base interactions energy: -307.702 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.241 local terms energy: -139.233945 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -346.210734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.210734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.210734 (E_RNA) where: Base-Base interactions energy: -225.184 where: short stacking energy: -95.279 Base-Backbone interact. energy: -0.492 local terms energy: -120.534504 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -376.343498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.343498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.343498 (E_RNA) where: Base-Base interactions energy: -252.216 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.250 local terms energy: -123.877647 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -250.211787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.211787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.211787 (E_RNA) where: Base-Base interactions energy: -144.872 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.516 local terms energy: -104.823162 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -7.619 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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -411.346894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.346894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.346894 (E_RNA) where: Base-Base interactions energy: -275.896 where: short stacking energy: -114.362 Base-Backbone interact. energy: 0.217 local terms energy: -135.667970 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -254.281981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.281981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.281981 (E_RNA) where: Base-Base interactions energy: -147.372 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.029 local terms energy: -106.881188 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.897 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -217.589955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.589955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.589955 (E_RNA) where: Base-Base interactions energy: -121.205 where: short stacking energy: -67.012 Base-Backbone interact. energy: 0.595 local terms energy: -96.980502 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -190.760411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.760411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.760411 (E_RNA) where: Base-Base interactions energy: -94.657 where: short stacking energy: -45.563 Base-Backbone interact. energy: -0.321 local terms energy: -95.782475 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -5.982 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -138.838801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.838801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.838801 (E_RNA) where: Base-Base interactions energy: -47.684 where: short stacking energy: -36.780 Base-Backbone interact. energy: -1.017 local terms energy: -90.261998 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: 0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -142.849592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.849592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.849592 (E_RNA) where: Base-Base interactions energy: -57.567 where: short stacking energy: -29.429 Base-Backbone interact. energy: 0.031 local terms energy: -85.313503 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: 2.098 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: 13 Temperature: 0.900000 Total energy: -450.614427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.614427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.614427 (E_RNA) where: Base-Base interactions energy: -298.008 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.248 local terms energy: -152.358334 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -390.483224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.483224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.483224 (E_RNA) where: Base-Base interactions energy: -258.834 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.299 local terms energy: -131.350222 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -326.775433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.775433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.775433 (E_RNA) where: Base-Base interactions energy: -198.142 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.206 local terms energy: -129.264743 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -418.250609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.250609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.250609 (E_RNA) where: Base-Base interactions energy: -273.019 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.460 local terms energy: -144.771603 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -242.503173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.503173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.503173 (E_RNA) where: Base-Base interactions energy: -130.723 where: short stacking energy: -81.671 Base-Backbone interact. energy: -0.614 local terms energy: -111.166191 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -231.000702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.000702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.000702 (E_RNA) where: Base-Base interactions energy: -126.176 where: short stacking energy: -64.617 Base-Backbone interact. energy: -0.187 local terms energy: -104.638038 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -227.987320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.987320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.987320 (E_RNA) where: Base-Base interactions energy: -127.045 where: short stacking energy: -71.328 Base-Backbone interact. energy: -0.425 local terms energy: -101.317652 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -220.874111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.874111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.874111 (E_RNA) where: Base-Base interactions energy: -123.190 where: short stacking energy: -60.092 Base-Backbone interact. energy: 0.137 local terms energy: -97.821141 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -148.396084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.396084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.396084 (E_RNA) where: Base-Base interactions energy: -63.848 where: short stacking energy: -35.554 Base-Backbone interact. energy: 1.208 local terms energy: -85.756742 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -123.869954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.869954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.869954 (E_RNA) where: Base-Base interactions energy: -35.862 where: short stacking energy: -36.462 Base-Backbone interact. energy: 1.018 local terms energy: -89.026342 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: 6.771 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: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -449.343857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.343857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.343857 (E_RNA) where: Base-Base interactions energy: -299.384 where: short stacking energy: -141.421 Base-Backbone interact. energy: 3.284 local terms energy: -153.243712 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -407.135430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.135430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.135430 (E_RNA) where: Base-Base interactions energy: -277.889 where: short stacking energy: -114.195 Base-Backbone interact. energy: -0.342 local terms energy: -128.904342 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -427.987009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.987009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.987009 (E_RNA) where: Base-Base interactions energy: -289.762 where: short stacking energy: -127.231 Base-Backbone interact. energy: -0.047 local terms energy: -138.177891 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -32.925 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: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -319.245260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.245260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.245260 (E_RNA) where: Base-Base interactions energy: -196.076 where: short stacking energy: -92.295 Base-Backbone interact. energy: -0.362 local terms energy: -122.807831 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -255.940429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.940429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.940429 (E_RNA) where: Base-Base interactions energy: -148.597 where: short stacking energy: -86.127 Base-Backbone interact. energy: 0.925 local terms energy: -108.268535 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -231.447385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.447385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.447385 (E_RNA) where: Base-Base interactions energy: -121.571 where: short stacking energy: -66.359 Base-Backbone interact. energy: -1.883 local terms energy: -107.993195 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -215.335368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.335368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.335368 (E_RNA) where: Base-Base interactions energy: -131.071 where: short stacking energy: -51.487 Base-Backbone interact. energy: -0.464 local terms energy: -83.800267 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -201.127961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.127961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.127961 (E_RNA) where: Base-Base interactions energy: -100.415 where: short stacking energy: -55.333 Base-Backbone interact. energy: -0.360 local terms energy: -100.352134 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -8.129 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -136.312199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.312199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.312199 (E_RNA) where: Base-Base interactions energy: -55.576 where: short stacking energy: -46.029 Base-Backbone interact. energy: 3.041 local terms energy: -84.074729 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -148.830032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.830032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.830032 (E_RNA) where: Base-Base interactions energy: -65.159 where: short stacking energy: -36.440 Base-Backbone interact. energy: -0.553 local terms energy: -83.118647 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -448.257340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.257340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.257340 (E_RNA) where: Base-Base interactions energy: -296.904 where: short stacking energy: -131.046 Base-Backbone interact. energy: -0.277 local terms energy: -151.076064 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -417.020334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.020334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.020334 (E_RNA) where: Base-Base interactions energy: -283.329 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.511 local terms energy: -133.180077 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -427.507852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.507852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.507852 (E_RNA) where: Base-Base interactions energy: -289.495 where: short stacking energy: -121.211 Base-Backbone interact. energy: -0.114 local terms energy: -137.899384 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -314.535485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.535485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.535485 (E_RNA) where: Base-Base interactions energy: -190.081 where: short stacking energy: -74.107 Base-Backbone interact. energy: -4.254 local terms energy: -120.200980 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -21.540 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -240.685540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.685540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.685540 (E_RNA) where: Base-Base interactions energy: -130.712 where: short stacking energy: -65.836 Base-Backbone interact. energy: 0.708 local terms energy: -110.681545 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -293.892856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.892856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.892856 (E_RNA) where: Base-Base interactions energy: -180.075 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.852 local terms energy: -112.965729 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -225.399346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.399346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.399346 (E_RNA) where: Base-Base interactions energy: -121.557 where: short stacking energy: -49.852 Base-Backbone interact. energy: -1.660 local terms energy: -102.183165 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -264.530766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.530766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.530766 (E_RNA) where: Base-Base interactions energy: -155.065 where: short stacking energy: -64.822 Base-Backbone interact. energy: -1.310 local terms energy: -108.160362 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -142.408136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.408136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.408136 (E_RNA) where: Base-Base interactions energy: -58.316 where: short stacking energy: -33.325 Base-Backbone interact. energy: -0.253 local terms energy: -83.838602 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: 5.307 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: 15 Temperature: 1.350000 Total energy: -150.691658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.691658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.691658 (E_RNA) where: Base-Base interactions energy: -63.944 where: short stacking energy: -35.539 Base-Backbone interact. energy: -0.775 local terms energy: -85.972520 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: 3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -445.388814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.388814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.388814 (E_RNA) where: Base-Base interactions energy: -304.465 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.130 local terms energy: -140.793201 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -433.819634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.819634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.819634 (E_RNA) where: Base-Base interactions energy: -286.739 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.402 local terms energy: -146.678574 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -428.087752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.087752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.087752 (E_RNA) where: Base-Base interactions energy: -281.918 where: short stacking energy: -134.286 Base-Backbone interact. energy: -1.143 local terms energy: -145.026992 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -36.589 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: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -294.130566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.130566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.130566 (E_RNA) where: Base-Base interactions energy: -180.011 where: short stacking energy: -73.543 Base-Backbone interact. energy: -0.280 local terms energy: -113.839642 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -305.504909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.504909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.504909 (E_RNA) where: Base-Base interactions energy: -199.087 where: short stacking energy: -86.765 Base-Backbone interact. energy: -0.312 local terms energy: -106.105460 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -242.293364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.293364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.293364 (E_RNA) where: Base-Base interactions energy: -132.387 where: short stacking energy: -61.646 Base-Backbone interact. energy: -1.005 local terms energy: -108.901050 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -307.413577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.413577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.413577 (E_RNA) where: Base-Base interactions energy: -203.854 where: short stacking energy: -78.989 Base-Backbone interact. energy: -1.002 local terms energy: -102.557240 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -213.097171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.097171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.097171 (E_RNA) where: Base-Base interactions energy: -137.674 where: short stacking energy: -55.158 Base-Backbone interact. energy: 1.369 local terms energy: -76.791837 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -7.609 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -171.297568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.297568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.297568 (E_RNA) where: Base-Base interactions energy: -80.993 where: short stacking energy: -35.461 Base-Backbone interact. energy: -0.742 local terms energy: -90.303935 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -128.005573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.005573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.005573 (E_RNA) where: Base-Base interactions energy: -36.325 where: short stacking energy: -18.218 Base-Backbone interact. energy: 2.261 local terms energy: -93.941890 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -3.675 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: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -454.672203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.672203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.672203 (E_RNA) where: Base-Base interactions energy: -305.421 where: short stacking energy: -127.398 Base-Backbone interact. energy: -1.124 local terms energy: -148.126273 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -439.398410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.398410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.398410 (E_RNA) where: Base-Base interactions energy: -291.986 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.041 local terms energy: -147.370975 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -36.927 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -396.782808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.782808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.782808 (E_RNA) where: Base-Base interactions energy: -279.499 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.794 local terms energy: -116.489679 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -310.736745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.736745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.736745 (E_RNA) where: Base-Base interactions energy: -186.147 where: short stacking energy: -78.763 Base-Backbone interact. energy: -0.859 local terms energy: -123.730773 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -12.583 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: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -272.052069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.052069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.052069 (E_RNA) where: Base-Base interactions energy: -169.162 where: short stacking energy: -87.387 Base-Backbone interact. energy: -0.501 local terms energy: -102.389679 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -313.893425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.893425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.893425 (E_RNA) where: Base-Base interactions energy: -210.795 where: short stacking energy: -78.761 Base-Backbone interact. energy: -1.021 local terms energy: -102.077387 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -13.217 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -240.226700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.226700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.226700 (E_RNA) where: Base-Base interactions energy: -132.401 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.839 local terms energy: -107.004136 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -199.166726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.166726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.166726 (E_RNA) where: Base-Base interactions energy: -106.352 where: short stacking energy: -58.066 Base-Backbone interact. energy: 0.617 local terms energy: -93.432253 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -3.602 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: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -196.180767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.180767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.180767 (E_RNA) where: Base-Base interactions energy: -93.426 where: short stacking energy: -53.172 Base-Backbone interact. energy: 0.428 local terms energy: -103.182479 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -137.132288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.132288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.132288 (E_RNA) where: Base-Base interactions energy: -33.748 where: short stacking energy: -20.511 Base-Backbone interact. energy: -0.454 local terms energy: -102.929923 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -448.817021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.817021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.817021 (E_RNA) where: Base-Base interactions energy: -306.599 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.362 local terms energy: -141.855628 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -39.035 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: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -429.187949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.187949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.187949 (E_RNA) where: Base-Base interactions energy: -279.342 where: short stacking energy: -122.219 Base-Backbone interact. energy: 0.424 local terms energy: -150.270272 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -389.513727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.513727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.513727 (E_RNA) where: Base-Base interactions energy: -245.382 where: short stacking energy: -103.454 Base-Backbone interact. energy: -0.499 local terms energy: -143.632663 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -28.930 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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -357.061553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.061553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.061553 (E_RNA) where: Base-Base interactions energy: -220.944 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.276 local terms energy: -135.841549 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -332.212739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.212739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.212739 (E_RNA) where: Base-Base interactions energy: -203.529 where: short stacking energy: -80.478 Base-Backbone interact. energy: -0.801 local terms energy: -127.882360 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -17.588 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: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -289.514867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.514867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.514867 (E_RNA) where: Base-Base interactions energy: -178.026 where: short stacking energy: -89.270 Base-Backbone interact. energy: -1.022 local terms energy: -110.466797 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -278.652124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.652124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.652124 (E_RNA) where: Base-Base interactions energy: -178.481 where: short stacking energy: -81.563 Base-Backbone interact. energy: -0.645 local terms energy: -99.587511 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -15.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -173.425866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.425866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.425866 (E_RNA) where: Base-Base interactions energy: -74.579 where: short stacking energy: -34.548 Base-Backbone interact. energy: -1.298 local terms energy: -97.548420 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: 5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -210.743503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.743503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.743503 (E_RNA) where: Base-Base interactions energy: -120.898 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.786 local terms energy: -92.673163 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -124.413476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.413476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.413476 (E_RNA) where: Base-Base interactions energy: -48.920 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.323 local terms energy: -76.349925 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -446.924645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.924645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.924645 (E_RNA) where: Base-Base interactions energy: -295.911 where: short stacking energy: -126.501 Base-Backbone interact. energy: -0.342 local terms energy: -150.671884 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -440.103628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.103628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.103628 (E_RNA) where: Base-Base interactions energy: -300.733 where: short stacking energy: -128.888 Base-Backbone interact. energy: -1.470 local terms energy: -137.900390 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -380.717143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.717143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.717143 (E_RNA) where: Base-Base interactions energy: -254.523 where: short stacking energy: -104.351 Base-Backbone interact. energy: -0.859 local terms energy: -125.334214 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -360.538762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.538762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.538762 (E_RNA) where: Base-Base interactions energy: -236.293 where: short stacking energy: -104.892 Base-Backbone interact. energy: 0.467 local terms energy: -124.712696 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -334.480536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.480536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.480536 (E_RNA) where: Base-Base interactions energy: -218.274 where: short stacking energy: -106.879 Base-Backbone interact. energy: 1.262 local terms energy: -117.468745 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -323.727320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.727320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.727320 (E_RNA) where: Base-Base interactions energy: -199.409 where: short stacking energy: -92.089 Base-Backbone interact. energy: -0.222 local terms energy: -124.623258 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -243.877231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.877231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.877231 (E_RNA) where: Base-Base interactions energy: -130.994 where: short stacking energy: -56.520 Base-Backbone interact. energy: -0.810 local terms energy: -112.072653 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -17.598 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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -207.077621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.077621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.077621 (E_RNA) where: Base-Base interactions energy: -111.580 where: short stacking energy: -56.381 Base-Backbone interact. energy: -0.572 local terms energy: -94.924941 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -11.880 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: 19 Temperature: 1.300000 Total energy: -172.555263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.555263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.555263 (E_RNA) where: Base-Base interactions energy: -82.263 where: short stacking energy: -55.695 Base-Backbone interact. energy: 1.700 local terms energy: -91.992291 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: 4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -133.680627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.680627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.680627 (E_RNA) where: Base-Base interactions energy: -45.424 where: short stacking energy: -40.031 Base-Backbone interact. energy: -0.218 local terms energy: -88.038466 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: 5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -457.505504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.505504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.505504 (E_RNA) where: Base-Base interactions energy: -309.659 where: short stacking energy: -135.878 Base-Backbone interact. energy: 1.634 local terms energy: -149.480967 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -437.107624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.107624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.107624 (E_RNA) where: Base-Base interactions energy: -291.728 where: short stacking energy: -128.949 Base-Backbone interact. energy: -0.913 local terms energy: -144.466448 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -38.328 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: 20 Temperature: 1.000000 Total energy: -394.907037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.907037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.907037 (E_RNA) where: Base-Base interactions energy: -257.539 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.229 local terms energy: -137.138336 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -33.536 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: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -373.134129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.134129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.134129 (E_RNA) where: Base-Base interactions energy: -250.502 where: short stacking energy: -103.413 Base-Backbone interact. energy: -0.237 local terms energy: -122.415107 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -341.173813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.173813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.173813 (E_RNA) where: Base-Base interactions energy: -217.916 where: short stacking energy: -86.731 Base-Backbone interact. energy: -0.338 local terms energy: -122.920332 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -312.495197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.495197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.495197 (E_RNA) where: Base-Base interactions energy: -193.776 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.997 local terms energy: -117.722239 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.185 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -237.850215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.850215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.850215 (E_RNA) where: Base-Base interactions energy: -137.672 where: short stacking energy: -70.752 Base-Backbone interact. energy: 1.524 local terms energy: -101.701495 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -200.590560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.590560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.590560 (E_RNA) where: Base-Base interactions energy: -103.695 where: short stacking energy: -55.030 Base-Backbone interact. energy: -0.335 local terms energy: -96.560245 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -162.263891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.263891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.263891 (E_RNA) where: Base-Base interactions energy: -68.893 where: short stacking energy: -43.285 Base-Backbone interact. energy: 0.666 local terms energy: -94.036598 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -7.471 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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -165.676549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.676549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.676549 (E_RNA) where: Base-Base interactions energy: -89.918 where: short stacking energy: -38.153 Base-Backbone interact. energy: -0.772 local terms energy: -74.985927 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -475.422530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.422530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.422530 (E_RNA) where: Base-Base interactions energy: -315.327 where: short stacking energy: -152.038 Base-Backbone interact. energy: -1.791 local terms energy: -158.304084 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -20.915 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -430.355117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.355117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.355117 (E_RNA) where: Base-Base interactions energy: -291.445 where: short stacking energy: -120.008 Base-Backbone interact. energy: -1.632 local terms energy: -137.515970 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -380.314508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.314508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314508 (E_RNA) where: Base-Base interactions energy: -247.648 where: short stacking energy: -119.571 Base-Backbone interact. energy: -0.298 local terms energy: -132.369080 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -31.375 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: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -366.204923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.204923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.204923 (E_RNA) where: Base-Base interactions energy: -240.839 where: short stacking energy: -100.673 Base-Backbone interact. energy: -1.473 local terms energy: -123.892124 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -302.023218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.023218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.023218 (E_RNA) where: Base-Base interactions energy: -175.614 where: short stacking energy: -90.704 Base-Backbone interact. energy: -0.446 local terms energy: -125.963741 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -279.375668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.375668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.375668 (E_RNA) where: Base-Base interactions energy: -159.179 where: short stacking energy: -73.869 Base-Backbone interact. energy: -0.024 local terms energy: -120.172655 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -273.894108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.894108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.894108 (E_RNA) where: Base-Base interactions energy: -176.055 where: short stacking energy: -75.678 Base-Backbone interact. energy: -1.537 local terms energy: -97.909108 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -198.857000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.857000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.857000 (E_RNA) where: Base-Base interactions energy: -95.480 where: short stacking energy: -52.253 Base-Backbone interact. energy: -0.012 local terms energy: -103.364568 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -129.654641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.654641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.654641 (E_RNA) where: Base-Base interactions energy: -53.720 where: short stacking energy: -31.193 Base-Backbone interact. energy: -0.923 local terms energy: -75.012093 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: 7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -122.594577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.594577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.594577 (E_RNA) where: Base-Base interactions energy: -47.936 where: short stacking energy: -18.133 Base-Backbone interact. energy: -0.699 local terms energy: -74.332202 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: 8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -481.652460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.652460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.652460 (E_RNA) where: Base-Base interactions energy: -324.793 where: short stacking energy: -156.638 Base-Backbone interact. energy: 0.459 local terms energy: -157.318156 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -46.039 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -443.410649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.410649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.410649 (E_RNA) where: Base-Base interactions energy: -296.869 where: short stacking energy: -110.050 Base-Backbone interact. energy: -0.592 local terms energy: -145.949521 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -394.567545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.567545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.567545 (E_RNA) where: Base-Base interactions energy: -260.833 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.120 local terms energy: -133.614765 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -365.592690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.592690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.592690 (E_RNA) where: Base-Base interactions energy: -242.938 where: short stacking energy: -97.907 Base-Backbone interact. energy: 0.105 local terms energy: -122.759612 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -324.231890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.231890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.231890 (E_RNA) where: Base-Base interactions energy: -208.070 where: short stacking energy: -83.805 Base-Backbone interact. energy: 2.640 local terms energy: -118.802413 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -20.378 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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -264.127595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.127595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.127595 (E_RNA) where: Base-Base interactions energy: -154.816 where: short stacking energy: -71.948 Base-Backbone interact. energy: 0.860 local terms energy: -110.171505 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -257.830618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.830618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.830618 (E_RNA) where: Base-Base interactions energy: -166.364 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.768 local terms energy: -90.698875 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -222.145180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.145180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.145180 (E_RNA) where: Base-Base interactions energy: -123.961 where: short stacking energy: -62.768 Base-Backbone interact. energy: -0.362 local terms energy: -97.872206 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -128.646816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.646816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.646816 (E_RNA) where: Base-Base interactions energy: -36.680 where: short stacking energy: -29.602 Base-Backbone interact. energy: 0.228 local terms energy: -92.194768 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: 3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -127.439338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.439338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.439338 (E_RNA) where: Base-Base interactions energy: -50.448 where: short stacking energy: -44.405 Base-Backbone interact. energy: 1.054 local terms energy: -78.045545 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -478.882158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.882158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.882158 (E_RNA) where: Base-Base interactions energy: -323.714 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.715 local terms energy: -154.452546 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -452.014665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.014665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.014665 (E_RNA) where: Base-Base interactions energy: -311.815 where: short stacking energy: -119.449 Base-Backbone interact. energy: -0.534 local terms energy: -139.665313 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -37.116 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -408.493243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.493243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.493243 (E_RNA) where: Base-Base interactions energy: -291.860 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.161 local terms energy: -116.472038 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -374.943560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.943560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.943560 (E_RNA) where: Base-Base interactions energy: -240.220 where: short stacking energy: -98.694 Base-Backbone interact. energy: -0.443 local terms energy: -134.280822 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -339.158601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.158601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.158601 (E_RNA) where: Base-Base interactions energy: -215.259 where: short stacking energy: -99.266 Base-Backbone interact. energy: -0.792 local terms energy: -123.107904 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -276.924669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.924669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.924669 (E_RNA) where: Base-Base interactions energy: -172.530 where: short stacking energy: -89.269 Base-Backbone interact. energy: -1.095 local terms energy: -103.299210 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -11.874 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -241.802752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.802752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.802752 (E_RNA) where: Base-Base interactions energy: -134.877 where: short stacking energy: -78.921 Base-Backbone interact. energy: -0.232 local terms energy: -106.693870 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -218.059630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.059630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.059630 (E_RNA) where: Base-Base interactions energy: -140.948 where: short stacking energy: -56.088 Base-Backbone interact. energy: 0.170 local terms energy: -77.281927 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -0.688 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -145.577821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.577821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.577821 (E_RNA) where: Base-Base interactions energy: -57.028 where: short stacking energy: -39.379 Base-Backbone interact. energy: -1.698 local terms energy: -86.851809 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -0.923 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: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -142.601121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.601121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.601121 (E_RNA) where: Base-Base interactions energy: -57.270 where: short stacking energy: -41.807 Base-Backbone interact. energy: -0.362 local terms energy: -84.969114 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -450.724297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.724297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.724297 (E_RNA) where: Base-Base interactions energy: -306.739 where: short stacking energy: -125.826 Base-Backbone interact. energy: -0.263 local terms energy: -143.721878 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -473.351818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.351818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.351818 (E_RNA) where: Base-Base interactions energy: -314.906 where: short stacking energy: -149.887 Base-Backbone interact. energy: 0.509 local terms energy: -158.955446 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -433.857975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.857975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.857975 (E_RNA) where: Base-Base interactions energy: -300.533 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.211 local terms energy: -133.113728 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -370.694056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.694056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.694056 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -103.663 Base-Backbone interact. energy: -0.252 local terms energy: -121.569231 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -25.743 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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -339.860600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.860600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.860600 (E_RNA) where: Base-Base interactions energy: -212.241 where: short stacking energy: -85.915 Base-Backbone interact. energy: -1.660 local terms energy: -126.082068 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -295.057612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.057612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.057612 (E_RNA) where: Base-Base interactions energy: -194.139 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.410 local terms energy: -100.665567 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -249.569175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.569175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.569175 (E_RNA) where: Base-Base interactions energy: -139.756 where: short stacking energy: -60.812 Base-Backbone interact. energy: -0.427 local terms energy: -109.386184 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -7.577 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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -239.813704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.813704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.813704 (E_RNA) where: Base-Base interactions energy: -132.101 where: short stacking energy: -69.835 Base-Backbone interact. energy: -0.408 local terms energy: -107.304521 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -140.915340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.915340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.915340 (E_RNA) where: Base-Base interactions energy: -51.189 where: short stacking energy: -36.080 Base-Backbone interact. energy: -0.586 local terms energy: -89.824415 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -145.088084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.088084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.088084 (E_RNA) where: Base-Base interactions energy: -60.305 where: short stacking energy: -33.749 Base-Backbone interact. energy: -1.171 local terms energy: -83.611839 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -460.393800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.393800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.393800 (E_RNA) where: Base-Base interactions energy: -313.722 where: short stacking energy: -116.109 Base-Backbone interact. energy: -0.852 local terms energy: -145.820104 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -476.313662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.313662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.313662 (E_RNA) where: Base-Base interactions energy: -310.655 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.639 local terms energy: -165.020419 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -429.584646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.584646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.584646 (E_RNA) where: Base-Base interactions energy: -291.055 where: short stacking energy: -109.668 Base-Backbone interact. energy: -1.238 local terms energy: -137.291738 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -363.008891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.008891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.008891 (E_RNA) where: Base-Base interactions energy: -231.294 where: short stacking energy: -93.457 Base-Backbone interact. energy: -0.487 local terms energy: -131.228415 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -366.301535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.301535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.301535 (E_RNA) where: Base-Base interactions energy: -240.000 where: short stacking energy: -98.125 Base-Backbone interact. energy: -0.069 local terms energy: -126.233144 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -30.710 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -293.416209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.416209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.416209 (E_RNA) where: Base-Base interactions energy: -180.544 where: short stacking energy: -83.013 Base-Backbone interact. energy: -0.816 local terms energy: -112.503428 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -260.629584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.629584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.629584 (E_RNA) where: Base-Base interactions energy: -160.201 where: short stacking energy: -75.203 Base-Backbone interact. energy: -0.002 local terms energy: -100.426694 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -221.209970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.209970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.209970 (E_RNA) where: Base-Base interactions energy: -126.186 where: short stacking energy: -65.530 Base-Backbone interact. energy: -0.347 local terms energy: -94.677041 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -158.125494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.125494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.125494 (E_RNA) where: Base-Base interactions energy: -80.337 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.658 local terms energy: -77.131272 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -145.962815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.962815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.962815 (E_RNA) where: Base-Base interactions energy: -69.961 where: short stacking energy: -31.164 Base-Backbone interact. energy: -0.584 local terms energy: -75.418069 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: 4.284 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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -463.742238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.742238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.742238 (E_RNA) where: Base-Base interactions energy: -319.016 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.951 local terms energy: -143.775083 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -453.709713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.709713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.709713 (E_RNA) where: Base-Base interactions energy: -312.098 where: short stacking energy: -120.033 Base-Backbone interact. energy: -0.681 local terms energy: -140.930298 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -422.887585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.887585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.887585 (E_RNA) where: Base-Base interactions energy: -300.228 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.722 local terms energy: -121.938042 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -393.663460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.663460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.663460 (E_RNA) where: Base-Base interactions energy: -279.162 where: short stacking energy: -93.879 Base-Backbone interact. energy: 0.753 local terms energy: -115.254568 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -376.040832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.040832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.040832 (E_RNA) where: Base-Base interactions energy: -244.948 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.330 local terms energy: -130.762774 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -288.938113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.938113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.938113 (E_RNA) where: Base-Base interactions energy: -168.577 where: short stacking energy: -80.406 Base-Backbone interact. energy: 0.708 local terms energy: -121.068876 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -200.825032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.825032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.825032 (E_RNA) where: Base-Base interactions energy: -106.555 where: short stacking energy: -59.452 Base-Backbone interact. energy: 1.106 local terms energy: -95.376026 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -207.092061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.092061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.092061 (E_RNA) where: Base-Base interactions energy: -105.244 where: short stacking energy: -47.137 Base-Backbone interact. energy: -0.480 local terms energy: -101.836840 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -132.871444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.871444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.871444 (E_RNA) where: Base-Base interactions energy: -47.423 where: short stacking energy: -38.282 Base-Backbone interact. energy: -0.470 local terms energy: -84.978168 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -0.939 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: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -129.044106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.044106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.044106 (E_RNA) where: Base-Base interactions energy: -40.282 where: short stacking energy: -15.374 Base-Backbone interact. energy: -0.614 local terms energy: -88.148267 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -482.627963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.627963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.627963 (E_RNA) where: Base-Base interactions energy: -330.391 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.540 local terms energy: -151.697337 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -444.995718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.995718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.995718 (E_RNA) where: Base-Base interactions energy: -297.877 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.432 local terms energy: -146.686616 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -439.542639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.542639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.542639 (E_RNA) where: Base-Base interactions energy: -308.774 where: short stacking energy: -116.420 Base-Backbone interact. energy: 2.807 local terms energy: -133.575344 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -426.178809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.178809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.178809 (E_RNA) where: Base-Base interactions energy: -300.214 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.306 local terms energy: -125.658953 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -360.043119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.043119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.043119 (E_RNA) where: Base-Base interactions energy: -237.715 where: short stacking energy: -105.527 Base-Backbone interact. energy: -1.082 local terms energy: -121.246655 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -26.767 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -273.172345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.172345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.172345 (E_RNA) where: Base-Base interactions energy: -175.878 where: short stacking energy: -80.750 Base-Backbone interact. energy: 2.424 local terms energy: -99.717775 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -197.890823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.890823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.890823 (E_RNA) where: Base-Base interactions energy: -109.812 where: short stacking energy: -57.784 Base-Backbone interact. energy: -0.277 local terms energy: -87.802271 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -200.132422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.132422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.132422 (E_RNA) where: Base-Base interactions energy: -100.032 where: short stacking energy: -50.599 Base-Backbone interact. energy: -0.899 local terms energy: -99.201360 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -190.290526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.290526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.290526 (E_RNA) where: Base-Base interactions energy: -102.325 where: short stacking energy: -57.919 Base-Backbone interact. energy: -1.905 local terms energy: -86.060703 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -4.645 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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -206.996190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.996190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.996190 (E_RNA) where: Base-Base interactions energy: -132.761 where: short stacking energy: -44.562 Base-Backbone interact. energy: -0.466 local terms energy: -73.769167 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -483.248391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.248391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.248391 (E_RNA) where: Base-Base interactions energy: -322.783 where: short stacking energy: -147.414 Base-Backbone interact. energy: -0.498 local terms energy: -159.967612 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -448.743145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.743145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.743145 (E_RNA) where: Base-Base interactions energy: -301.316 where: short stacking energy: -122.692 Base-Backbone interact. energy: -0.651 local terms energy: -146.775501 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -448.608769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.608769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.608769 (E_RNA) where: Base-Base interactions energy: -309.066 where: short stacking energy: -124.499 Base-Backbone interact. energy: -0.315 local terms energy: -139.227787 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -401.665716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.665716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.665716 (E_RNA) where: Base-Base interactions energy: -294.530 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.020 local terms energy: -107.115404 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -351.270268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.270268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.270268 (E_RNA) where: Base-Base interactions energy: -233.362 where: short stacking energy: -96.597 Base-Backbone interact. energy: 0.791 local terms energy: -118.699076 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -282.343120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.343120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.343120 (E_RNA) where: Base-Base interactions energy: -165.243 where: short stacking energy: -83.406 Base-Backbone interact. energy: 1.084 local terms energy: -118.184558 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -22.210 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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -209.719436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.719436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.719436 (E_RNA) where: Base-Base interactions energy: -104.908 where: short stacking energy: -53.963 Base-Backbone interact. energy: 1.529 local terms energy: -106.340380 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -155.900995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.900995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.900995 (E_RNA) where: Base-Base interactions energy: -82.392 where: short stacking energy: -41.134 Base-Backbone interact. energy: 0.123 local terms energy: -73.631858 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -9.905 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: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -192.877921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.877921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.877921 (E_RNA) where: Base-Base interactions energy: -105.852 where: short stacking energy: -48.795 Base-Backbone interact. energy: -0.568 local terms energy: -86.458093 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -205.639998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.639998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.639998 (E_RNA) where: Base-Base interactions energy: -118.709 where: short stacking energy: -59.692 Base-Backbone interact. energy: 1.641 local terms energy: -89.297010 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -470.206453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.206453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.206453 (E_RNA) where: Base-Base interactions energy: -313.171 where: short stacking energy: -142.464 Base-Backbone interact. energy: -0.383 local terms energy: -156.651783 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -456.520351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.520351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.520351 (E_RNA) where: Base-Base interactions energy: -304.080 where: short stacking energy: -132.835 Base-Backbone interact. energy: -1.026 local terms energy: -151.414893 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -433.919510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.919510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.919510 (E_RNA) where: Base-Base interactions energy: -308.477 where: short stacking energy: -120.011 Base-Backbone interact. energy: -0.243 local terms energy: -125.198812 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -399.231666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.231666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.231666 (E_RNA) where: Base-Base interactions energy: -285.317 where: short stacking energy: -108.004 Base-Backbone interact. energy: 1.067 local terms energy: -114.981113 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -369.182794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.182794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.182794 (E_RNA) where: Base-Base interactions energy: -264.892 where: short stacking energy: -91.903 Base-Backbone interact. energy: 8.297 local terms energy: -112.587165 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -266.704763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.704763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.704763 (E_RNA) where: Base-Base interactions energy: -152.988 where: short stacking energy: -86.090 Base-Backbone interact. energy: -0.450 local terms energy: -113.266611 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -220.557731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.557731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.557731 (E_RNA) where: Base-Base interactions energy: -114.577 where: short stacking energy: -59.128 Base-Backbone interact. energy: -0.695 local terms energy: -105.286041 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -5.018 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: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -207.091945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.091945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.091945 (E_RNA) where: Base-Base interactions energy: -105.576 where: short stacking energy: -52.602 Base-Backbone interact. energy: -0.301 local terms energy: -101.215114 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -17.424 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -131.232026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.232026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.232026 (E_RNA) where: Base-Base interactions energy: -39.301 where: short stacking energy: -32.531 Base-Backbone interact. energy: -0.618 local terms energy: -91.312714 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: 5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -182.899520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.899520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.899520 (E_RNA) where: Base-Base interactions energy: -90.623 where: short stacking energy: -46.825 Base-Backbone interact. energy: 0.247 local terms energy: -92.792989 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -464.329718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.329718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.329718 (E_RNA) where: Base-Base interactions energy: -320.855 where: short stacking energy: -127.622 Base-Backbone interact. energy: -1.209 local terms energy: -142.265905 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -472.142279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.142279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.142279 (E_RNA) where: Base-Base interactions energy: -319.600 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.226 local terms energy: -152.316590 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -433.742254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.742254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.742254 (E_RNA) where: Base-Base interactions energy: -300.244 where: short stacking energy: -115.718 Base-Backbone interact. energy: 1.862 local terms energy: -135.360391 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -29.306 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: 30 Temperature: 1.050000 Total energy: -416.553336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.553336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.553336 (E_RNA) where: Base-Base interactions energy: -276.663 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.758 local terms energy: -139.131647 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -27.636 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -366.392789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.392789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.392789 (E_RNA) where: Base-Base interactions energy: -239.919 where: short stacking energy: -115.055 Base-Backbone interact. energy: -0.934 local terms energy: -128.486951 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -269.440022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.440022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.440022 (E_RNA) where: Base-Base interactions energy: -156.122 where: short stacking energy: -75.098 Base-Backbone interact. energy: -1.683 local terms energy: -111.634223 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -12.037 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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -243.193784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.193784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.193784 (E_RNA) where: Base-Base interactions energy: -144.194 where: short stacking energy: -59.667 Base-Backbone interact. energy: -0.498 local terms energy: -98.763773 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -230.164511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.164511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.164511 (E_RNA) where: Base-Base interactions energy: -141.610 where: short stacking energy: -53.818 Base-Backbone interact. energy: -0.635 local terms energy: -87.919364 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: 2.134 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: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -184.085681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.085681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.085681 (E_RNA) where: Base-Base interactions energy: -100.859 where: short stacking energy: -44.171 Base-Backbone interact. energy: 0.361 local terms energy: -83.587685 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -139.533709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.533709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.533709 (E_RNA) where: Base-Base interactions energy: -64.464 where: short stacking energy: -35.427 Base-Backbone interact. energy: -0.841 local terms energy: -74.227822 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -468.693304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.693304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.693304 (E_RNA) where: Base-Base interactions energy: -319.940 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.817 local terms energy: -148.888883 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -461.346218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.346218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.346218 (E_RNA) where: Base-Base interactions energy: -319.660 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.556 local terms energy: -141.129419 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -436.835098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.835098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.835098 (E_RNA) where: Base-Base interactions energy: -306.388 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.921 local terms energy: -129.526685 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -412.151754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.151754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.151754 (E_RNA) where: Base-Base interactions energy: -272.971 where: short stacking energy: -107.332 Base-Backbone interact. energy: -0.177 local terms energy: -139.003403 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -362.099881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.099881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.099881 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.219 local terms energy: -127.891041 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -22.534 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: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -278.514854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.514854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.514854 (E_RNA) where: Base-Base interactions energy: -176.840 where: short stacking energy: -77.339 Base-Backbone interact. energy: -0.777 local terms energy: -100.897599 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -5.673 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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -235.017768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.017768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.017768 (E_RNA) where: Base-Base interactions energy: -133.433 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.200 local terms energy: -101.385110 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -9.622 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: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -263.144004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.144004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.144004 (E_RNA) where: Base-Base interactions energy: -160.629 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.284 local terms energy: -103.331654 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -222.273267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.273267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.273267 (E_RNA) where: Base-Base interactions energy: -121.693 where: short stacking energy: -55.344 Base-Backbone interact. energy: -0.629 local terms energy: -100.185800 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -137.307790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.307790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.307790 (E_RNA) where: Base-Base interactions energy: -51.880 where: short stacking energy: -46.847 Base-Backbone interact. energy: -1.200 local terms energy: -84.509260 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -469.632410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.632410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.632410 (E_RNA) where: Base-Base interactions energy: -310.444 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.686 local terms energy: -158.502407 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -20.251 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: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -445.249363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.249363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.249363 (E_RNA) where: Base-Base interactions energy: -314.913 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.909 local terms energy: -129.427781 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -443.054494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.054494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.054494 (E_RNA) where: Base-Base interactions energy: -309.599 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.691 local terms energy: -133.067364 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -404.952404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.952404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.952404 (E_RNA) where: Base-Base interactions energy: -276.727 where: short stacking energy: -111.256 Base-Backbone interact. energy: 3.040 local terms energy: -131.265857 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -293.708589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.708589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.708589 (E_RNA) where: Base-Base interactions energy: -176.352 where: short stacking energy: -88.566 Base-Backbone interact. energy: -2.064 local terms energy: -115.292230 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -18.027 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -341.759161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.759161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.759161 (E_RNA) where: Base-Base interactions energy: -234.337 where: short stacking energy: -93.727 Base-Backbone interact. energy: 1.348 local terms energy: -108.770670 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -24.327 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -292.103686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.103686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.103686 (E_RNA) where: Base-Base interactions energy: -185.715 where: short stacking energy: -83.162 Base-Backbone interact. energy: -0.778 local terms energy: -105.611203 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -226.744514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.744514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.744514 (E_RNA) where: Base-Base interactions energy: -144.490 where: short stacking energy: -75.945 Base-Backbone interact. energy: 2.863 local terms energy: -85.116683 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -213.504667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.504667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.504667 (E_RNA) where: Base-Base interactions energy: -126.402 where: short stacking energy: -62.613 Base-Backbone interact. energy: -1.157 local terms energy: -88.125438 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -121.148859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.148859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.148859 (E_RNA) where: Base-Base interactions energy: -42.679 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.984 local terms energy: -77.485557 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: 2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -477.207103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.207103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.207103 (E_RNA) where: Base-Base interactions energy: -331.312 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.642 local terms energy: -145.252486 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -448.103424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.103424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.103424 (E_RNA) where: Base-Base interactions energy: -318.118 where: short stacking energy: -119.495 Base-Backbone interact. energy: -1.590 local terms energy: -128.763881 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -457.980624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.980624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.980624 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -122.368 Base-Backbone interact. energy: -1.502 local terms energy: -129.398402 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -32.957 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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -408.389991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.389991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.389991 (E_RNA) where: Base-Base interactions energy: -284.041 where: short stacking energy: -114.160 Base-Backbone interact. energy: -0.239 local terms energy: -124.109909 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -30.748 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -322.107218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.107218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.107218 (E_RNA) where: Base-Base interactions energy: -195.187 where: short stacking energy: -87.415 Base-Backbone interact. energy: -0.751 local terms energy: -126.168347 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -356.648628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.648628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.648628 (E_RNA) where: Base-Base interactions energy: -235.036 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.657 local terms energy: -120.955629 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -304.446794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.446794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.446794 (E_RNA) where: Base-Base interactions energy: -199.193 where: short stacking energy: -74.281 Base-Backbone interact. energy: -1.432 local terms energy: -103.822195 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -271.944845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.944845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.944845 (E_RNA) where: Base-Base interactions energy: -172.654 where: short stacking energy: -76.355 Base-Backbone interact. energy: -0.868 local terms energy: -98.995829 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -201.361943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.361943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.361943 (E_RNA) where: Base-Base interactions energy: -115.117 where: short stacking energy: -59.571 Base-Backbone interact. energy: 0.435 local terms energy: -86.680111 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -136.672730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.672730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.672730 (E_RNA) where: Base-Base interactions energy: -50.752 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.876 local terms energy: -85.044539 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: 0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -467.249536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.249536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.249536 (E_RNA) where: Base-Base interactions energy: -318.844 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.491 local terms energy: -147.914291 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -436.593411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.593411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.593411 (E_RNA) where: Base-Base interactions energy: -296.771 where: short stacking energy: -127.821 Base-Backbone interact. energy: -0.294 local terms energy: -139.528434 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -470.973757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.973757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.973757 (E_RNA) where: Base-Base interactions energy: -325.009 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.989 local terms energy: -144.975333 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -415.505772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.505772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.505772 (E_RNA) where: Base-Base interactions energy: -272.104 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.296 local terms energy: -143.105162 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -373.824415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.824415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.824415 (E_RNA) where: Base-Base interactions energy: -235.944 where: short stacking energy: -104.647 Base-Backbone interact. energy: 0.858 local terms energy: -138.739300 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -31.811 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -293.678924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.678924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.678924 (E_RNA) where: Base-Base interactions energy: -174.415 where: short stacking energy: -79.763 Base-Backbone interact. energy: -0.527 local terms energy: -118.736732 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -309.129631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.129631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.129631 (E_RNA) where: Base-Base interactions energy: -203.075 where: short stacking energy: -79.908 Base-Backbone interact. energy: -0.219 local terms energy: -105.834757 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -18.653 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: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -288.588041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.588041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.588041 (E_RNA) where: Base-Base interactions energy: -178.992 where: short stacking energy: -77.103 Base-Backbone interact. energy: -0.055 local terms energy: -109.541215 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -215.175169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.175169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.175169 (E_RNA) where: Base-Base interactions energy: -108.718 where: short stacking energy: -59.179 Base-Backbone interact. energy: -0.264 local terms energy: -106.193456 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -10.898 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -132.267724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.267724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.267724 (E_RNA) where: Base-Base interactions energy: -47.412 where: short stacking energy: -30.025 Base-Backbone interact. energy: 0.325 local terms energy: -85.180754 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: 7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -467.255864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.255864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.255864 (E_RNA) where: Base-Base interactions energy: -324.019 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.602 local terms energy: -142.635199 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -38.235 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -473.812557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.812557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.812557 (E_RNA) where: Base-Base interactions energy: -332.873 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.992 local terms energy: -140.897651 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -441.076133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.076133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.076133 (E_RNA) where: Base-Base interactions energy: -302.350 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.395 local terms energy: -138.330214 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -415.236414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.236414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.236414 (E_RNA) where: Base-Base interactions energy: -268.978 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.478 local terms energy: -145.780411 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -34.036 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -370.136577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.136577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.136577 (E_RNA) where: Base-Base interactions energy: -243.967 where: short stacking energy: -97.330 Base-Backbone interact. energy: -0.726 local terms energy: -125.443505 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -349.819564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.819564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.819564 (E_RNA) where: Base-Base interactions energy: -224.891 where: short stacking energy: -101.339 Base-Backbone interact. energy: -0.278 local terms energy: -124.650929 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -264.279812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.279812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.279812 (E_RNA) where: Base-Base interactions energy: -176.183 where: short stacking energy: -78.833 Base-Backbone interact. energy: -0.641 local terms energy: -87.456118 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -313.759316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.759316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.759316 (E_RNA) where: Base-Base interactions energy: -199.582 where: short stacking energy: -86.683 Base-Backbone interact. energy: -0.812 local terms energy: -113.364934 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -219.381723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.381723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.381723 (E_RNA) where: Base-Base interactions energy: -130.952 where: short stacking energy: -73.988 Base-Backbone interact. energy: -0.899 local terms energy: -87.531126 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -128.489689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.489689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.489689 (E_RNA) where: Base-Base interactions energy: -50.222 where: short stacking energy: -31.967 Base-Backbone interact. energy: 3.494 local terms energy: -81.761266 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: 0.721 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -493.118200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.118200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.118200 (E_RNA) where: Base-Base interactions energy: -340.732 where: short stacking energy: -133.977 Base-Backbone interact. energy: -1.089 local terms energy: -151.466390 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -470.765736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.765736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.765736 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -141.165 Base-Backbone interact. energy: -1.169 local terms energy: -151.984964 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -422.649344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.649344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.649344 (E_RNA) where: Base-Base interactions energy: -289.280 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.761 local terms energy: -132.608260 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -13.727 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -415.024727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.024727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.024727 (E_RNA) where: Base-Base interactions energy: -282.899 where: short stacking energy: -114.802 Base-Backbone interact. energy: -0.030 local terms energy: -132.970066 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -354.740265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.740265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.740265 (E_RNA) where: Base-Base interactions energy: -235.995 where: short stacking energy: -99.017 Base-Backbone interact. energy: -3.303 local terms energy: -115.442619 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -30.167 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: 36 Temperature: 1.150000 Total energy: -325.734151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.734151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.734151 (E_RNA) where: Base-Base interactions energy: -212.107 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.993 local terms energy: -112.634043 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -324.668173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.668173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.668173 (E_RNA) where: Base-Base interactions energy: -203.190 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.363 local terms energy: -121.115181 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -238.881657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.881657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.881657 (E_RNA) where: Base-Base interactions energy: -146.996 where: short stacking energy: -69.958 Base-Backbone interact. energy: -0.545 local terms energy: -91.340341 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -6.576 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: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -199.175162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.175162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.175162 (E_RNA) where: Base-Base interactions energy: -96.157 where: short stacking energy: -55.057 Base-Backbone interact. energy: 0.674 local terms energy: -103.692022 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -139.987734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.987734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.987734 (E_RNA) where: Base-Base interactions energy: -56.883 where: short stacking energy: -30.133 Base-Backbone interact. energy: -0.735 local terms energy: -82.369980 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: 5.980 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: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -494.139999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.139999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.139999 (E_RNA) where: Base-Base interactions energy: -343.097 where: short stacking energy: -130.642 Base-Backbone interact. energy: -0.557 local terms energy: -151.820711 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -474.594040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.594040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.594040 (E_RNA) where: Base-Base interactions energy: -319.811 where: short stacking energy: -144.960 Base-Backbone interact. energy: -1.488 local terms energy: -153.295213 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -24.607 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -418.946414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.946414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.946414 (E_RNA) where: Base-Base interactions energy: -285.080 where: short stacking energy: -129.949 Base-Backbone interact. energy: 2.134 local terms energy: -136.507758 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -372.730236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.730236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.730236 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -107.895 Base-Backbone interact. energy: -0.519 local terms energy: -131.813168 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -396.185086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.185086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.185086 (E_RNA) where: Base-Base interactions energy: -274.902 where: short stacking energy: -103.274 Base-Backbone interact. energy: 1.017 local terms energy: -122.300650 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -322.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.716542 (E_RNA) where: Base-Base interactions energy: -216.813 where: short stacking energy: -90.028 Base-Backbone interact. energy: -0.129 local terms energy: -105.833253 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -312.019992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.019992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.019992 (E_RNA) where: Base-Base interactions energy: -209.219 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.119 local terms energy: -102.681617 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -227.922598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.922598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.922598 (E_RNA) where: Base-Base interactions energy: -143.395 where: short stacking energy: -61.575 Base-Backbone interact. energy: -2.501 local terms energy: -82.026396 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -212.629957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.629957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.629957 (E_RNA) where: Base-Base interactions energy: -114.171 where: short stacking energy: -53.540 Base-Backbone interact. energy: -0.886 local terms energy: -97.572361 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -4.736 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: 37 Temperature: 1.350000 Total energy: -135.451064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.451064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.451064 (E_RNA) where: Base-Base interactions energy: -61.625 where: short stacking energy: -31.298 Base-Backbone interact. energy: -1.622 local terms energy: -72.348543 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: 3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -481.694284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.694284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.694284 (E_RNA) where: Base-Base interactions energy: -335.848 where: short stacking energy: -135.071 Base-Backbone interact. energy: -1.092 local terms energy: -146.847162 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -436.354392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.354392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.354392 (E_RNA) where: Base-Base interactions energy: -287.672 where: short stacking energy: -125.566 Base-Backbone interact. energy: -0.818 local terms energy: -147.864992 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -38.824 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -376.097691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.097691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.097691 (E_RNA) where: Base-Base interactions energy: -257.698 where: short stacking energy: -105.412 Base-Backbone interact. energy: 0.449 local terms energy: -118.848802 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -28.718 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -378.308339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.308339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.308339 (E_RNA) where: Base-Base interactions energy: -262.150 where: short stacking energy: -107.041 Base-Backbone interact. energy: 2.081 local terms energy: -118.873488 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -407.265056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.265056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.265056 (E_RNA) where: Base-Base interactions energy: -285.283 where: short stacking energy: -109.277 Base-Backbone interact. energy: 0.214 local terms energy: -122.195666 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -341.394310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.394310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.394310 (E_RNA) where: Base-Base interactions energy: -220.855 where: short stacking energy: -97.202 Base-Backbone interact. energy: 1.944 local terms energy: -123.001520 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -329.320737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.320737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.320737 (E_RNA) where: Base-Base interactions energy: -214.398 where: short stacking energy: -94.361 Base-Backbone interact. energy: -0.944 local terms energy: -113.978681 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -205.608796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.608796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.608796 (E_RNA) where: Base-Base interactions energy: -92.012 where: short stacking energy: -56.254 Base-Backbone interact. energy: -2.229 local terms energy: -111.368259 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -145.526384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.526384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.526384 (E_RNA) where: Base-Base interactions energy: -49.569 where: short stacking energy: -39.861 Base-Backbone interact. energy: 0.570 local terms energy: -96.527005 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -9.542 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: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -137.307347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.307347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.307347 (E_RNA) where: Base-Base interactions energy: -59.900 where: short stacking energy: -51.593 Base-Backbone interact. energy: -0.357 local terms energy: -77.680677 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -8.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -478.421701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.421701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.421701 (E_RNA) where: Base-Base interactions energy: -329.737 where: short stacking energy: -126.625 Base-Backbone interact. energy: -1.447 local terms energy: -148.178783 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -406.645945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.645945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.645945 (E_RNA) where: Base-Base interactions energy: -262.309 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.106 local terms energy: -144.231255 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.174 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: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -415.510390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.510390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.510390 (E_RNA) where: Base-Base interactions energy: -281.094 where: short stacking energy: -117.697 Base-Backbone interact. energy: 0.103 local terms energy: -134.519308 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -408.074590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.074590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.074590 (E_RNA) where: Base-Base interactions energy: -273.908 where: short stacking energy: -123.005 Base-Backbone interact. energy: -0.065 local terms energy: -134.101298 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -29.609 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -375.837369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.837369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.837369 (E_RNA) where: Base-Base interactions energy: -255.734 where: short stacking energy: -97.124 Base-Backbone interact. energy: -0.843 local terms energy: -119.487771 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -368.061507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.061507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.061507 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.413 local terms energy: -104.861995 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -315.311552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.311552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.311552 (E_RNA) where: Base-Base interactions energy: -214.381 where: short stacking energy: -97.725 Base-Backbone interact. energy: 0.514 local terms energy: -101.444104 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -196.346535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.346535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.346535 (E_RNA) where: Base-Base interactions energy: -105.914 where: short stacking energy: -52.966 Base-Backbone interact. energy: -0.313 local terms energy: -90.119853 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -136.271856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.271856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.271856 (E_RNA) where: Base-Base interactions energy: -51.098 where: short stacking energy: -40.688 Base-Backbone interact. energy: -0.596 local terms energy: -84.577527 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -0.259 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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -125.787000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.787000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.787000 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -37.818 Base-Backbone interact. energy: -0.914 local terms energy: -86.537219 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -483.891169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.891169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891169 (E_RNA) where: Base-Base interactions energy: -338.341 where: short stacking energy: -130.820 Base-Backbone interact. energy: -0.382 local terms energy: -145.168505 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -399.673521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.673521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.673521 (E_RNA) where: Base-Base interactions energy: -264.504 where: short stacking energy: -125.752 Base-Backbone interact. energy: 1.053 local terms energy: -136.223384 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -435.042558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.042558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.042558 (E_RNA) where: Base-Base interactions energy: -293.120 where: short stacking energy: -111.114 Base-Backbone interact. energy: -0.494 local terms energy: -141.428583 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -411.831158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.831158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.831158 (E_RNA) where: Base-Base interactions energy: -279.320 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.165 local terms energy: -133.353484 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -360.541594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.541594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.541594 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -97.387 Base-Backbone interact. energy: -0.452 local terms energy: -118.302571 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -26.312 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: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -342.723429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.723429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.723429 (E_RNA) where: Base-Base interactions energy: -230.119 where: short stacking energy: -102.844 Base-Backbone interact. energy: -0.574 local terms energy: -112.030121 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -22.456 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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -344.807097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.807097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.807097 (E_RNA) where: Base-Base interactions energy: -227.688 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.199 local terms energy: -116.920128 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -20.120 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -232.554581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.554581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.554581 (E_RNA) where: Base-Base interactions energy: -138.023 where: short stacking energy: -67.100 Base-Backbone interact. energy: -0.747 local terms energy: -93.784320 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -16.778 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: 40 Temperature: 1.300000 Total energy: -135.841189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.841189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.841189 (E_RNA) where: Base-Base interactions energy: -45.934 where: short stacking energy: -43.278 Base-Backbone interact. energy: -0.561 local terms energy: -89.345934 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -131.191184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.191184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.191184 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -33.953 Base-Backbone interact. energy: 0.713 local terms energy: -90.004234 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -478.148818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.148818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.148818 (E_RNA) where: Base-Base interactions energy: -328.364 where: short stacking energy: -118.678 Base-Backbone interact. energy: -1.296 local terms energy: -148.489227 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -19.612 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -412.803936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.803936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.803936 (E_RNA) where: Base-Base interactions energy: -270.803 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.104 local terms energy: -141.896927 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -18.811 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -408.447648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.447648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.447648 (E_RNA) where: Base-Base interactions energy: -275.573 where: short stacking energy: -111.783 Base-Backbone interact. energy: -0.168 local terms energy: -132.706674 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -415.724433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.724433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.724433 (E_RNA) where: Base-Base interactions energy: -279.567 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.145 local terms energy: -136.012578 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -352.743506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.743506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.743506 (E_RNA) where: Base-Base interactions energy: -232.539 where: short stacking energy: -80.302 Base-Backbone interact. energy: -1.018 local terms energy: -119.186359 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -338.625373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.625373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.625373 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -89.725 Base-Backbone interact. energy: 7.836 local terms energy: -106.154569 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -328.854746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.854746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.854746 (E_RNA) where: Base-Base interactions energy: -214.271 where: short stacking energy: -89.412 Base-Backbone interact. energy: -0.069 local terms energy: -114.514435 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -249.633564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.633564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.633564 (E_RNA) where: Base-Base interactions energy: -151.593 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.304 local terms energy: -97.736880 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -126.689233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.689233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.689233 (E_RNA) where: Base-Base interactions energy: -45.129 where: short stacking energy: -40.818 Base-Backbone interact. energy: 0.425 local terms energy: -81.985118 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: 2.161 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: 41 Temperature: 1.350000 Total energy: -135.188043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.188043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.188043 (E_RNA) where: Base-Base interactions energy: -42.926 where: short stacking energy: -35.024 Base-Backbone interact. energy: 1.923 local terms energy: -94.185305 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -1.309 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -479.098999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.098999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.098999 (E_RNA) where: Base-Base interactions energy: -336.027 where: short stacking energy: -133.126 Base-Backbone interact. energy: -1.123 local terms energy: -141.948939 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -402.633363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.633363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.633363 (E_RNA) where: Base-Base interactions energy: -267.798 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.067 local terms energy: -135.964660 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -420.828888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.828888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.828888 (E_RNA) where: Base-Base interactions energy: -282.903 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.273 local terms energy: -137.653480 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -412.420434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.420434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.420434 (E_RNA) where: Base-Base interactions energy: -282.871 where: short stacking energy: -106.519 Base-Backbone interact. energy: -0.455 local terms energy: -129.094689 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -28.173 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: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -380.364926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.364926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.364926 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -108.306 Base-Backbone interact. energy: 0.434 local terms energy: -120.244128 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -356.936794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.936794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.936794 (E_RNA) where: Base-Base interactions energy: -240.327 where: short stacking energy: -94.192 Base-Backbone interact. energy: 0.129 local terms energy: -116.739705 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -324.142661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.142661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.142661 (E_RNA) where: Base-Base interactions energy: -203.288 where: short stacking energy: -94.579 Base-Backbone interact. energy: 0.383 local terms energy: -121.238204 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -297.091288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.091288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.091288 (E_RNA) where: Base-Base interactions energy: -196.940 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.327 local terms energy: -99.824489 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -14.791 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -134.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.347259 (E_RNA) where: Base-Base interactions energy: -41.862 where: short stacking energy: -36.848 Base-Backbone interact. energy: -0.536 local terms energy: -92.354242 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.038 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: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -129.198723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.198723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.198723 (E_RNA) where: Base-Base interactions energy: -55.787 where: short stacking energy: -36.012 Base-Backbone interact. energy: -0.451 local terms energy: -72.960577 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: 1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -488.621099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.621099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.621099 (E_RNA) where: Base-Base interactions energy: -347.626 where: short stacking energy: -129.822 Base-Backbone interact. energy: 0.019 local terms energy: -141.275944 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -444.335387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.335387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.335387 (E_RNA) where: Base-Base interactions energy: -292.867 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.241 local terms energy: -151.227151 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -389.167121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.167121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.167121 (E_RNA) where: Base-Base interactions energy: -255.363 where: short stacking energy: -108.771 Base-Backbone interact. energy: -0.105 local terms energy: -133.698753 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -426.873519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.873519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.873519 (E_RNA) where: Base-Base interactions energy: -293.666 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.056 local terms energy: -133.703515 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -369.579418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.579418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.579418 (E_RNA) where: Base-Base interactions energy: -253.238 where: short stacking energy: -97.603 Base-Backbone interact. energy: -0.274 local terms energy: -116.067756 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -374.679831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.679831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.679831 (E_RNA) where: Base-Base interactions energy: -252.276 where: short stacking energy: -98.203 Base-Backbone interact. energy: -0.207 local terms energy: -122.843943 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -335.579752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.579752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.579752 (E_RNA) where: Base-Base interactions energy: -231.102 where: short stacking energy: -89.185 Base-Backbone interact. energy: 0.378 local terms energy: -104.855090 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -16.881 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -292.887292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.887292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.887292 (E_RNA) where: Base-Base interactions energy: -182.782 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.637 local terms energy: -109.468441 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -16.576 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -164.599650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.599650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.599650 (E_RNA) where: Base-Base interactions energy: -90.931 where: short stacking energy: -43.955 Base-Backbone interact. energy: -0.776 local terms energy: -72.892671 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: 4.495 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: 43 Temperature: 1.350000 Total energy: -124.347807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.347807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.347807 (E_RNA) where: Base-Base interactions energy: -43.748 where: short stacking energy: -40.712 Base-Backbone interact. energy: 0.671 local terms energy: -81.270392 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: 3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -487.143905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.143905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.143905 (E_RNA) where: Base-Base interactions energy: -340.731 where: short stacking energy: -140.502 Base-Backbone interact. energy: -0.600 local terms energy: -147.128183 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -431.983083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.983083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.983083 (E_RNA) where: Base-Base interactions energy: -285.275 where: short stacking energy: -132.204 Base-Backbone interact. energy: -0.076 local terms energy: -146.632037 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -39.336 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -446.617470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.617470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.617470 (E_RNA) where: Base-Base interactions energy: -313.258 where: short stacking energy: -119.751 Base-Backbone interact. energy: -0.540 local terms energy: -132.819333 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -391.238367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.238367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.238367 (E_RNA) where: Base-Base interactions energy: -256.079 where: short stacking energy: -107.189 Base-Backbone interact. energy: -0.539 local terms energy: -134.620161 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -371.207951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.207951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.207951 (E_RNA) where: Base-Base interactions energy: -257.692 where: short stacking energy: -96.671 Base-Backbone interact. energy: -0.826 local terms energy: -112.689785 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -366.889729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.889729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.889729 (E_RNA) where: Base-Base interactions energy: -244.640 where: short stacking energy: -106.789 Base-Backbone interact. energy: -0.311 local terms energy: -121.938707 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -19.904 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -318.039437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.039437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.039437 (E_RNA) where: Base-Base interactions energy: -209.712 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.860 local terms energy: -107.473980 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -252.438382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.438382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.438382 (E_RNA) where: Base-Base interactions energy: -156.878 where: short stacking energy: -68.239 Base-Backbone interact. energy: -0.174 local terms energy: -95.386725 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -8.002 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -165.346587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.346587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.346587 (E_RNA) where: Base-Base interactions energy: -81.280 where: short stacking energy: -45.531 Base-Backbone interact. energy: -0.247 local terms energy: -83.819532 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -123.237947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.237947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.237947 (E_RNA) where: Base-Base interactions energy: -46.252 where: short stacking energy: -41.716 Base-Backbone interact. energy: 1.354 local terms energy: -78.339558 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: 2.512 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -490.678952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.678952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.678952 (E_RNA) where: Base-Base interactions energy: -340.439 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.791 local terms energy: -150.666567 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -451.466907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.466907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.466907 (E_RNA) where: Base-Base interactions energy: -307.935 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.345 local terms energy: -143.186894 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -440.774413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.774413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.774413 (E_RNA) where: Base-Base interactions energy: -294.805 where: short stacking energy: -129.127 Base-Backbone interact. energy: -0.047 local terms energy: -145.922694 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -18.374 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -410.354845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.354845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.354845 (E_RNA) where: Base-Base interactions energy: -270.809 where: short stacking energy: -111.172 Base-Backbone interact. energy: -0.339 local terms energy: -139.206927 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -359.986766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.986766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.986766 (E_RNA) where: Base-Base interactions energy: -235.646 where: short stacking energy: -109.458 Base-Backbone interact. energy: -0.705 local terms energy: -123.635219 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -27.395 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -367.406620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.406620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.406620 (E_RNA) where: Base-Base interactions energy: -255.643 where: short stacking energy: -99.200 Base-Backbone interact. energy: -1.293 local terms energy: -110.469777 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -324.594563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.594563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.594563 (E_RNA) where: Base-Base interactions energy: -208.483 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.144 local terms energy: -115.967361 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -267.098327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.098327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.098327 (E_RNA) where: Base-Base interactions energy: -167.072 where: short stacking energy: -76.777 Base-Backbone interact. energy: 1.268 local terms energy: -101.294666 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -125.485476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.485476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.485476 (E_RNA) where: Base-Base interactions energy: -46.413 where: short stacking energy: -35.398 Base-Backbone interact. energy: 0.445 local terms energy: -79.517128 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: 2.670 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -120.637920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.637920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.637920 (E_RNA) where: Base-Base interactions energy: -47.331 where: short stacking energy: -40.208 Base-Backbone interact. energy: 2.257 local terms energy: -75.563924 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -489.470442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.470442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.470442 (E_RNA) where: Base-Base interactions energy: -340.844 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.270 local terms energy: -148.924030 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -469.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.582367 (E_RNA) where: Base-Base interactions energy: -327.249 where: short stacking energy: -122.004 Base-Backbone interact. energy: -1.177 local terms energy: -141.156491 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -442.307568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.307568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.307568 (E_RNA) where: Base-Base interactions energy: -299.073 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.121 local terms energy: -144.340268 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -403.824071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.824071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.824071 (E_RNA) where: Base-Base interactions energy: -279.423 where: short stacking energy: -115.893 Base-Backbone interact. energy: -0.313 local terms energy: -124.088551 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -19.675 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -365.131572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.131572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.131572 (E_RNA) where: Base-Base interactions energy: -243.986 where: short stacking energy: -100.785 Base-Backbone interact. energy: -0.179 local terms energy: -120.966300 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -334.844873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.844873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.844873 (E_RNA) where: Base-Base interactions energy: -211.210 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.086 local terms energy: -123.549387 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -313.770574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.770574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.770574 (E_RNA) where: Base-Base interactions energy: -201.059 where: short stacking energy: -78.961 Base-Backbone interact. energy: -0.486 local terms energy: -112.225474 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -269.408165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.408165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.408165 (E_RNA) where: Base-Base interactions energy: -164.829 where: short stacking energy: -72.106 Base-Backbone interact. energy: 1.277 local terms energy: -105.856002 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -139.508145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.508145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.508145 (E_RNA) where: Base-Base interactions energy: -46.079 where: short stacking energy: -33.947 Base-Backbone interact. energy: -0.366 local terms energy: -94.881085 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -131.134915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.134915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.134915 (E_RNA) where: Base-Base interactions energy: -50.351 where: short stacking energy: -44.814 Base-Backbone interact. energy: 1.640 local terms energy: -82.423702 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -494.679165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.679165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.679165 (E_RNA) where: Base-Base interactions energy: -349.748 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.582 local terms energy: -144.349414 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -40.073 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -468.200593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.200593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.200593 (E_RNA) where: Base-Base interactions energy: -324.186 where: short stacking energy: -134.942 Base-Backbone interact. energy: -0.493 local terms energy: -143.521164 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -440.811929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.811929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.811929 (E_RNA) where: Base-Base interactions energy: -306.706 where: short stacking energy: -122.942 Base-Backbone interact. energy: -0.126 local terms energy: -133.979957 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -397.743061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.743061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.743061 (E_RNA) where: Base-Base interactions energy: -269.949 where: short stacking energy: -98.639 Base-Backbone interact. energy: -0.925 local terms energy: -126.869360 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -375.950212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.950212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.950212 (E_RNA) where: Base-Base interactions energy: -248.610 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.237 local terms energy: -127.102881 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -31.411 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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -353.470492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.470492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.470492 (E_RNA) where: Base-Base interactions energy: -235.497 where: short stacking energy: -103.563 Base-Backbone interact. energy: -1.314 local terms energy: -116.659452 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -314.739401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.739401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.739401 (E_RNA) where: Base-Base interactions energy: -208.091 where: short stacking energy: -96.186 Base-Backbone interact. energy: 0.614 local terms energy: -107.262678 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -234.853508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.853508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.853508 (E_RNA) where: Base-Base interactions energy: -148.983 where: short stacking energy: -59.687 Base-Backbone interact. energy: 1.281 local terms energy: -87.150724 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: 1.840 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: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -152.169638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.169638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.169638 (E_RNA) where: Base-Base interactions energy: -70.699 where: short stacking energy: -38.605 Base-Backbone interact. energy: -0.475 local terms energy: -81.021824 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: 1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -119.236362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.236362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.236362 (E_RNA) where: Base-Base interactions energy: -31.220 where: short stacking energy: -26.884 Base-Backbone interact. energy: -0.761 local terms energy: -87.255651 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: 2.591 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: 48 Temperature: 0.900000 Total energy: -483.852443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.852443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.852443 (E_RNA) where: Base-Base interactions energy: -328.269 where: short stacking energy: -142.062 Base-Backbone interact. energy: -1.453 local terms energy: -154.129610 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -477.185227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.185227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.185227 (E_RNA) where: Base-Base interactions energy: -333.662 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.714 local terms energy: -142.864751 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -458.283344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.283344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.283344 (E_RNA) where: Base-Base interactions energy: -318.372 where: short stacking energy: -133.260 Base-Backbone interact. energy: 0.191 local terms energy: -140.102382 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -38.569 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -392.873050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.873050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873050 (E_RNA) where: Base-Base interactions energy: -262.034 where: short stacking energy: -99.478 Base-Backbone interact. energy: -0.553 local terms energy: -130.286278 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -398.143135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.143135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.143135 (E_RNA) where: Base-Base interactions energy: -265.709 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.282 local terms energy: -132.151762 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -364.847137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.847137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.847137 (E_RNA) where: Base-Base interactions energy: -253.225 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.355 local terms energy: -111.443693 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -311.452629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.452629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.452629 (E_RNA) where: Base-Base interactions energy: -188.309 where: short stacking energy: -96.735 Base-Backbone interact. energy: -0.307 local terms energy: -122.836178 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -24.679 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: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -283.835513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.835513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.835513 (E_RNA) where: Base-Base interactions energy: -171.427 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.433 local terms energy: -111.976004 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -133.407345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.407345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.407345 (E_RNA) where: Base-Base interactions energy: -46.405 where: short stacking energy: -35.904 Base-Backbone interact. energy: -2.695 local terms energy: -84.307179 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -133.445919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.445919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.445919 (E_RNA) where: Base-Base interactions energy: -44.303 where: short stacking energy: -42.629 Base-Backbone interact. energy: 0.111 local terms energy: -89.254634 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -467.868721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.868721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.868721 (E_RNA) where: Base-Base interactions energy: -319.471 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.178 local terms energy: -148.219265 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -475.131179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.131179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.131179 (E_RNA) where: Base-Base interactions energy: -327.582 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.006 local terms energy: -147.543002 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -487.506323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.506323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.506323 (E_RNA) where: Base-Base interactions energy: -344.405 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.828 local terms energy: -142.273104 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -422.742546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.742546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.742546 (E_RNA) where: Base-Base interactions energy: -292.285 where: short stacking energy: -113.197 Base-Backbone interact. energy: 0.094 local terms energy: -130.551113 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -387.406145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.406145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.406145 (E_RNA) where: Base-Base interactions energy: -257.498 where: short stacking energy: -98.666 Base-Backbone interact. energy: 2.657 local terms energy: -132.564984 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -336.040042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.040042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.040042 (E_RNA) where: Base-Base interactions energy: -219.335 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.112 local terms energy: -116.593474 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -25.472 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -341.589883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.589883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.589883 (E_RNA) where: Base-Base interactions energy: -223.964 where: short stacking energy: -91.093 Base-Backbone interact. energy: -0.369 local terms energy: -117.256598 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -25.420 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -167.453326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.453326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.453326 (E_RNA) where: Base-Base interactions energy: -71.821 where: short stacking energy: -45.803 Base-Backbone interact. energy: -0.830 local terms energy: -94.802299 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -249.729262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.729262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.729262 (E_RNA) where: Base-Base interactions energy: -155.885 where: short stacking energy: -78.655 Base-Backbone interact. energy: -0.565 local terms energy: -93.278973 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -10.355 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -126.807006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.807006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.807006 (E_RNA) where: Base-Base interactions energy: -43.251 where: short stacking energy: -40.718 Base-Backbone interact. energy: -0.493 local terms energy: -83.063213 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: 0.796 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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -474.747915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.747915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.747915 (E_RNA) where: Base-Base interactions energy: -322.391 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.039 local terms energy: -152.317741 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -41.803 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: 50 Temperature: 0.950000 Total energy: -453.765185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.765185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.765185 (E_RNA) where: Base-Base interactions energy: -306.139 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.236 local terms energy: -147.390267 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -480.537367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.537367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.537367 (E_RNA) where: Base-Base interactions energy: -327.312 where: short stacking energy: -129.496 Base-Backbone interact. energy: -0.806 local terms energy: -154.009161 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -426.060344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.060344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.060344 (E_RNA) where: Base-Base interactions energy: -289.312 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.399 local terms energy: -136.349650 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -380.901048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.901048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.901048 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.581 local terms energy: -116.827141 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -345.701468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.701468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.701468 (E_RNA) where: Base-Base interactions energy: -234.213 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.644 local terms energy: -110.844305 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -20.501 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -319.978238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.978238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.978238 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.226 local terms energy: -117.337568 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -146.497693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.497693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.497693 (E_RNA) where: Base-Base interactions energy: -69.084 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.634 local terms energy: -76.780419 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -0.362 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: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -259.472093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.472093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.472093 (E_RNA) where: Base-Base interactions energy: -158.229 where: short stacking energy: -65.526 Base-Backbone interact. energy: -0.560 local terms energy: -102.896082 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -147.960292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.960292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.960292 (E_RNA) where: Base-Base interactions energy: -69.075 where: short stacking energy: -37.446 Base-Backbone interact. energy: 0.633 local terms energy: -79.518641 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: 5.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -487.563514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.563514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.563514 (E_RNA) where: Base-Base interactions energy: -335.917 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.076 local terms energy: -151.732039 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.756 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: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -485.140425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.140425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.140425 (E_RNA) where: Base-Base interactions energy: -351.189 where: short stacking energy: -136.480 Base-Backbone interact. energy: -1.158 local terms energy: -132.866741 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -439.392620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.392620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.392620 (E_RNA) where: Base-Base interactions energy: -302.560 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.134 local terms energy: -136.699214 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -417.262559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.262559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.262559 (E_RNA) where: Base-Base interactions energy: -276.426 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.880 local terms energy: -139.957016 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -33.259 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -410.468795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.468795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.468795 (E_RNA) where: Base-Base interactions energy: -285.076 where: short stacking energy: -130.521 Base-Backbone interact. energy: -0.256 local terms energy: -125.137171 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -364.698291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.698291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.698291 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.156 local terms energy: -116.632104 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -294.726284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.726284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.726284 (E_RNA) where: Base-Base interactions energy: -185.976 where: short stacking energy: -80.496 Base-Backbone interact. energy: 1.125 local terms energy: -109.875294 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -268.504161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.504161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.504161 (E_RNA) where: Base-Base interactions energy: -161.835 where: short stacking energy: -72.071 Base-Backbone interact. energy: -1.002 local terms energy: -105.666745 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -138.660895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.660895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.660895 (E_RNA) where: Base-Base interactions energy: -41.588 where: short stacking energy: -39.209 Base-Backbone interact. energy: 0.069 local terms energy: -97.142103 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -4.817 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -137.446363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.446363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.446363 (E_RNA) where: Base-Base interactions energy: -61.465 where: short stacking energy: -30.338 Base-Backbone interact. energy: 1.392 local terms energy: -77.373355 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: 3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -508.987285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.987285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.987285 (E_RNA) where: Base-Base interactions energy: -358.157 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.180 local terms energy: -150.650010 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.696 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: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -481.406197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.406197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.406197 (E_RNA) where: Base-Base interactions energy: -331.319 where: short stacking energy: -125.140 Base-Backbone interact. energy: 1.789 local terms energy: -151.876699 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -429.597566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.597566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.597566 (E_RNA) where: Base-Base interactions energy: -295.682 where: short stacking energy: -119.378 Base-Backbone interact. energy: 0.133 local terms energy: -134.048830 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -31.614 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -432.276713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.276713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.276713 (E_RNA) where: Base-Base interactions energy: -306.384 where: short stacking energy: -121.467 Base-Backbone interact. energy: 0.214 local terms energy: -126.106971 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -407.748846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.748846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.748846 (E_RNA) where: Base-Base interactions energy: -274.304 where: short stacking energy: -109.625 Base-Backbone interact. energy: -0.357 local terms energy: -133.087729 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -34.555 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: 52 Temperature: 1.150000 Total energy: -358.056141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.056141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.056141 (E_RNA) where: Base-Base interactions energy: -239.917 where: short stacking energy: -84.822 Base-Backbone interact. energy: -0.529 local terms energy: -119.478559 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -298.649554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.649554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.649554 (E_RNA) where: Base-Base interactions energy: -191.310 where: short stacking energy: -83.196 Base-Backbone interact. energy: -0.142 local terms energy: -108.112002 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -304.793008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.793008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.793008 (E_RNA) where: Base-Base interactions energy: -207.628 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.400 local terms energy: -96.765568 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -22.641 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: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -143.485672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.485672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.485672 (E_RNA) where: Base-Base interactions energy: -52.278 where: short stacking energy: -42.977 Base-Backbone interact. energy: 0.778 local terms energy: -91.985577 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: 0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -134.399151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.399151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.399151 (E_RNA) where: Base-Base interactions energy: -58.389 where: short stacking energy: -41.371 Base-Backbone interact. energy: -0.700 local terms energy: -75.309718 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -508.047165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.047165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.047165 (E_RNA) where: Base-Base interactions energy: -357.802 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.027 local terms energy: -150.218232 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -485.057057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.057057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.057057 (E_RNA) where: Base-Base interactions energy: -337.025 where: short stacking energy: -137.754 Base-Backbone interact. energy: -1.881 local terms energy: -146.151557 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -445.287436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.287436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.287436 (E_RNA) where: Base-Base interactions energy: -293.957 where: short stacking energy: -114.409 Base-Backbone interact. energy: -0.372 local terms energy: -150.957981 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -36.734 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: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -451.517745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.517745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.517745 (E_RNA) where: Base-Base interactions energy: -311.698 where: short stacking energy: -130.575 Base-Backbone interact. energy: -0.172 local terms energy: -139.648520 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -34.201 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -388.952097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.952097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.952097 (E_RNA) where: Base-Base interactions energy: -256.953 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.624 local terms energy: -131.375481 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -338.355722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.355722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.355722 (E_RNA) where: Base-Base interactions energy: -224.639 where: short stacking energy: -90.181 Base-Backbone interact. energy: -0.066 local terms energy: -113.651257 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -360.764731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.764731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.764731 (E_RNA) where: Base-Base interactions energy: -243.050 where: short stacking energy: -91.197 Base-Backbone interact. energy: 2.220 local terms energy: -119.934637 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -231.715594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.715594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.715594 (E_RNA) where: Base-Base interactions energy: -133.056 where: short stacking energy: -63.543 Base-Backbone interact. energy: 0.037 local terms energy: -98.696262 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -10.525 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: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -132.127932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.127932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.127932 (E_RNA) where: Base-Base interactions energy: -44.063 where: short stacking energy: -26.224 Base-Backbone interact. energy: -0.905 local terms energy: -87.159796 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: 6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -124.803055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.803055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.803055 (E_RNA) where: Base-Base interactions energy: -36.064 where: short stacking energy: -26.893 Base-Backbone interact. energy: -1.075 local terms energy: -87.664785 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: 1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -517.095910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.095910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095910 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.041 local terms energy: -155.660800 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -472.600153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.600153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.600153 (E_RNA) where: Base-Base interactions energy: -324.655 where: short stacking energy: -138.271 Base-Backbone interact. energy: 3.363 local terms energy: -152.137842 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -443.750791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.750791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.750791 (E_RNA) where: Base-Base interactions energy: -312.273 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.144 local terms energy: -131.334653 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -35.703 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: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -441.976524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.976524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.976524 (E_RNA) where: Base-Base interactions energy: -304.608 where: short stacking energy: -126.088 Base-Backbone interact. energy: -0.137 local terms energy: -137.231337 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -407.449611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.449611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.449611 (E_RNA) where: Base-Base interactions energy: -288.246 where: short stacking energy: -122.670 Base-Backbone interact. energy: -0.155 local terms energy: -119.048610 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -355.693279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.693279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.693279 (E_RNA) where: Base-Base interactions energy: -246.150 where: short stacking energy: -91.630 Base-Backbone interact. energy: -1.206 local terms energy: -109.558700 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -18.409 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -401.594932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.594932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.594932 (E_RNA) where: Base-Base interactions energy: -289.969 where: short stacking energy: -118.404 Base-Backbone interact. energy: 0.563 local terms energy: -112.239172 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -223.719951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.719951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.719951 (E_RNA) where: Base-Base interactions energy: -136.554 where: short stacking energy: -57.225 Base-Backbone interact. energy: -1.500 local terms energy: -85.665461 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: 1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -141.547074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.547074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.547074 (E_RNA) where: Base-Base interactions energy: -45.757 where: short stacking energy: -39.592 Base-Backbone interact. energy: -0.586 local terms energy: -95.204355 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -6.898 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -132.444441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.444441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.444441 (E_RNA) where: Base-Base interactions energy: -53.954 where: short stacking energy: -40.787 Base-Backbone interact. energy: 1.727 local terms energy: -80.218103 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -1.155 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: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -528.235274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.235274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.235274 (E_RNA) where: Base-Base interactions energy: -366.902 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.062 local terms energy: -161.271569 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -455.196768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.196768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.196768 (E_RNA) where: Base-Base interactions energy: -318.174 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.714 local terms energy: -136.308880 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -35.161 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: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -462.331637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.331637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.331637 (E_RNA) where: Base-Base interactions energy: -319.794 where: short stacking energy: -121.046 Base-Backbone interact. energy: -0.467 local terms energy: -142.070258 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -33.827 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: 55 Temperature: 1.050000 Total energy: -401.289755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.289755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.289755 (E_RNA) where: Base-Base interactions energy: -279.735 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.412 local terms energy: -121.142445 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -28.600 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -441.025348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.025348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.025348 (E_RNA) where: Base-Base interactions energy: -288.462 where: short stacking energy: -115.166 Base-Backbone interact. energy: -1.832 local terms energy: -150.731632 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -34.116 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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -402.249417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.249417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.249417 (E_RNA) where: Base-Base interactions energy: -298.206 where: short stacking energy: -111.122 Base-Backbone interact. energy: -0.609 local terms energy: -103.434588 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -12.550 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -345.947991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.947991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.947991 (E_RNA) where: Base-Base interactions energy: -221.158 where: short stacking energy: -97.253 Base-Backbone interact. energy: 1.626 local terms energy: -126.416180 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -217.285832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.285832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.285832 (E_RNA) where: Base-Base interactions energy: -121.715 where: short stacking energy: -70.113 Base-Backbone interact. energy: 1.292 local terms energy: -96.862480 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -177.547287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.547287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.547287 (E_RNA) where: Base-Base interactions energy: -86.778 where: short stacking energy: -50.204 Base-Backbone interact. energy: 0.546 local terms energy: -91.315467 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -125.628879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.628879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.628879 (E_RNA) where: Base-Base interactions energy: -43.810 where: short stacking energy: -30.225 Base-Backbone interact. energy: -0.896 local terms energy: -82.082429 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: 8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -534.297717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.297717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297717 (E_RNA) where: Base-Base interactions energy: -375.761 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.011 local terms energy: -158.525547 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -450.446658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.446658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.446658 (E_RNA) where: Base-Base interactions energy: -307.927 where: short stacking energy: -132.955 Base-Backbone interact. energy: -0.311 local terms energy: -142.209003 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -467.483385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.483385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.483385 (E_RNA) where: Base-Base interactions energy: -317.424 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.586 local terms energy: -149.910626 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -416.732310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.732310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.732310 (E_RNA) where: Base-Base interactions energy: -279.622 where: short stacking energy: -118.117 Base-Backbone interact. energy: 0.606 local terms energy: -137.716736 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -34.885 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -460.044596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.044596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.044596 (E_RNA) where: Base-Base interactions energy: -330.287 where: short stacking energy: -128.132 Base-Backbone interact. energy: -0.859 local terms energy: -128.898682 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -30.619 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -422.126014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.126014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.126014 (E_RNA) where: Base-Base interactions energy: -294.789 where: short stacking energy: -113.834 Base-Backbone interact. energy: 0.681 local terms energy: -128.125284 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -318.679302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.679302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.679302 (E_RNA) where: Base-Base interactions energy: -208.544 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.743 local terms energy: -109.392649 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -191.148261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.148261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.148261 (E_RNA) where: Base-Base interactions energy: -109.062 where: short stacking energy: -41.735 Base-Backbone interact. energy: -0.209 local terms energy: -81.877099 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: 2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -156.329972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.329972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.329972 (E_RNA) where: Base-Base interactions energy: -60.940 where: short stacking energy: -47.357 Base-Backbone interact. energy: -0.705 local terms energy: -94.684710 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -5.469 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -138.377189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.377189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.377189 (E_RNA) where: Base-Base interactions energy: -65.941 where: short stacking energy: -41.641 Base-Backbone interact. energy: -0.433 local terms energy: -72.002358 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -0.580 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -531.898658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.898658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.898658 (E_RNA) where: Base-Base interactions energy: -376.316 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.000 local terms energy: -155.582204 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -479.658649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.658649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.658649 (E_RNA) where: Base-Base interactions energy: -343.837 where: short stacking energy: -130.323 Base-Backbone interact. energy: -1.135 local terms energy: -134.686900 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -458.774368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.774368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.774368 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.148 local terms energy: -143.275504 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -35.661 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: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -464.127377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.127377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.127377 (E_RNA) where: Base-Base interactions energy: -323.765 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.796 local terms energy: -139.566785 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -32.129 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -424.860920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.860920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.860920 (E_RNA) where: Base-Base interactions energy: -290.994 where: short stacking energy: -121.303 Base-Backbone interact. energy: 0.300 local terms energy: -134.166957 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -432.982662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.982662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.982662 (E_RNA) where: Base-Base interactions energy: -293.003 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.173 local terms energy: -139.806639 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -39.500 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -331.689895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.689895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.689895 (E_RNA) where: Base-Base interactions energy: -219.100 where: short stacking energy: -83.866 Base-Backbone interact. energy: -0.366 local terms energy: -112.978409 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -158.897075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.897075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.897075 (E_RNA) where: Base-Base interactions energy: -54.412 where: short stacking energy: -53.194 Base-Backbone interact. energy: 0.266 local terms energy: -105.097746 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -174.001006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.001006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.001006 (E_RNA) where: Base-Base interactions energy: -94.924 where: short stacking energy: -45.150 Base-Backbone interact. energy: -0.866 local terms energy: -78.211481 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: 9.866 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: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -181.117703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.117703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.117703 (E_RNA) where: Base-Base interactions energy: -94.220 where: short stacking energy: -54.369 Base-Backbone interact. energy: -0.032 local terms energy: -86.866595 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -537.447242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.447242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.447242 (E_RNA) where: Base-Base interactions energy: -379.891 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.280 local terms energy: -157.276721 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.709 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -483.832353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.832353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.832353 (E_RNA) where: Base-Base interactions energy: -337.146 where: short stacking energy: -146.719 Base-Backbone interact. energy: 0.174 local terms energy: -146.860639 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -44.810 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: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -456.214739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.214739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.214739 (E_RNA) where: Base-Base interactions energy: -319.908 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.030 local terms energy: -136.618815 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -432.649867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.649867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.649867 (E_RNA) where: Base-Base interactions energy: -299.687 where: short stacking energy: -112.038 Base-Backbone interact. energy: -0.515 local terms energy: -132.448013 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -31.777 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -435.604517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.604517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.604517 (E_RNA) where: Base-Base interactions energy: -296.581 where: short stacking energy: -114.394 Base-Backbone interact. energy: 1.133 local terms energy: -140.157273 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -413.085568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.085568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.085568 (E_RNA) where: Base-Base interactions energy: -282.039 where: short stacking energy: -106.204 Base-Backbone interact. energy: -1.035 local terms energy: -130.011870 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -34.014 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -317.517555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.517555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.517555 (E_RNA) where: Base-Base interactions energy: -205.935 where: short stacking energy: -83.946 Base-Backbone interact. energy: -1.136 local terms energy: -110.446619 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -155.412736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.412736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.412736 (E_RNA) where: Base-Base interactions energy: -60.843 where: short stacking energy: -37.287 Base-Backbone interact. energy: -2.010 local terms energy: -92.559987 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -2.730 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -126.987279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.987279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.987279 (E_RNA) where: Base-Base interactions energy: -45.358 where: short stacking energy: -34.518 Base-Backbone interact. energy: 0.838 local terms energy: -82.467912 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: 5.367 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: 58 Temperature: 1.350000 Total energy: -170.399189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.399189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.399189 (E_RNA) where: Base-Base interactions energy: -90.467 where: short stacking energy: -40.539 Base-Backbone interact. energy: -0.646 local terms energy: -79.285930 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -555.529940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529940 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.003 local terms energy: -164.017061 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -23.389 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -472.392107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.392107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.392107 (E_RNA) where: Base-Base interactions energy: -324.394 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.447 local terms energy: -147.551520 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -34.193 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -480.900239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.900239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.900239 (E_RNA) where: Base-Base interactions energy: -340.821 where: short stacking energy: -128.161 Base-Backbone interact. energy: -0.700 local terms energy: -139.379411 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -445.895071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.895071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.895071 (E_RNA) where: Base-Base interactions energy: -300.303 where: short stacking energy: -107.314 Base-Backbone interact. energy: -0.808 local terms energy: -144.784465 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -421.546284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.546284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.546284 (E_RNA) where: Base-Base interactions energy: -298.238 where: short stacking energy: -126.395 Base-Backbone interact. energy: -0.418 local terms energy: -122.890458 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -428.008636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.008636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.008636 (E_RNA) where: Base-Base interactions energy: -291.082 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.942 local terms energy: -136.314576 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -329.499153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.499153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.499153 (E_RNA) where: Base-Base interactions energy: -215.116 where: short stacking energy: -91.992 Base-Backbone interact. energy: -1.301 local terms energy: -113.082221 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -163.391742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.391742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.391742 (E_RNA) where: Base-Base interactions energy: -59.736 where: short stacking energy: -44.151 Base-Backbone interact. energy: -0.028 local terms energy: -103.627846 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -10.602 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -150.274429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.274429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.274429 (E_RNA) where: Base-Base interactions energy: -62.747 where: short stacking energy: -33.556 Base-Backbone interact. energy: -0.492 local terms energy: -88.540278 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -205.090144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.090144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.090144 (E_RNA) where: Base-Base interactions energy: -112.374 where: short stacking energy: -53.379 Base-Backbone interact. energy: -0.315 local terms energy: -92.401591 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -490.621892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.621892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.621892 (E_RNA) where: Base-Base interactions energy: -336.848 where: short stacking energy: -133.215 Base-Backbone interact. energy: -0.599 local terms energy: -154.058592 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -546.378003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.378003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378003 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.005 local terms energy: -151.035760 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -451.769966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.769966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.769966 (E_RNA) where: Base-Base interactions energy: -296.872 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.351 local terms energy: -154.547641 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -43.680 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: 60 Temperature: 1.050000 Total energy: -449.751783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.751783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.751783 (E_RNA) where: Base-Base interactions energy: -317.271 where: short stacking energy: -121.808 Base-Backbone interact. energy: 0.742 local terms energy: -133.344023 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -433.428417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.428417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.428417 (E_RNA) where: Base-Base interactions energy: -313.021 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.198 local terms energy: -120.209702 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -395.975801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.975801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.975801 (E_RNA) where: Base-Base interactions energy: -275.275 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.436 local terms energy: -120.756729 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -313.899066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.899066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.899066 (E_RNA) where: Base-Base interactions energy: -204.874 where: short stacking energy: -79.745 Base-Backbone interact. energy: -0.926 local terms energy: -108.099138 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -139.587055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.587055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.587055 (E_RNA) where: Base-Base interactions energy: -47.913 where: short stacking energy: -39.835 Base-Backbone interact. energy: -0.414 local terms energy: -91.259667 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -147.870835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.870835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.870835 (E_RNA) where: Base-Base interactions energy: -72.138 where: short stacking energy: -40.162 Base-Backbone interact. energy: 0.057 local terms energy: -76.025479 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: 2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -139.414028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.414028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.414028 (E_RNA) where: Base-Base interactions energy: -58.597 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.068 local terms energy: -80.925364 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -493.206859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.206859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.206859 (E_RNA) where: Base-Base interactions energy: -338.888 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.085 local terms energy: -154.233578 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.615 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -549.479107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.479107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479107 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.002 local terms energy: -155.866748 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -443.034741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.034741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.034741 (E_RNA) where: Base-Base interactions energy: -307.142 where: short stacking energy: -126.933 Base-Backbone interact. energy: -0.081 local terms energy: -135.856395 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -443.381072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.381072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.381072 (E_RNA) where: Base-Base interactions energy: -314.304 where: short stacking energy: -99.810 Base-Backbone interact. energy: -0.680 local terms energy: -129.873652 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -449.201498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.201498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.201498 (E_RNA) where: Base-Base interactions energy: -321.296 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.781 local terms energy: -127.839206 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -401.018294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.018294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.018294 (E_RNA) where: Base-Base interactions energy: -274.322 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.031 local terms energy: -126.665599 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -331.768351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.768351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.768351 (E_RNA) where: Base-Base interactions energy: -226.270 where: short stacking energy: -93.185 Base-Backbone interact. energy: 0.674 local terms energy: -106.172002 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -177.084003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.084003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.084003 (E_RNA) where: Base-Base interactions energy: -78.040 where: short stacking energy: -42.219 Base-Backbone interact. energy: -1.017 local terms energy: -98.026630 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -134.738854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.738854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.738854 (E_RNA) where: Base-Base interactions energy: -47.627 where: short stacking energy: -35.638 Base-Backbone interact. energy: -0.586 local terms energy: -86.525835 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -119.911189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.911189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.911189 (E_RNA) where: Base-Base interactions energy: -37.451 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.282 local terms energy: -82.231040 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: 1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -540.536912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.536912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.536912 (E_RNA) where: Base-Base interactions energy: -384.384 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.105 local terms energy: -156.047628 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -486.335258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.335258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.335258 (E_RNA) where: Base-Base interactions energy: -326.554 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.427 local terms energy: -159.354201 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -19.841 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -452.401516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.401516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.401516 (E_RNA) where: Base-Base interactions energy: -321.483 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.545 local terms energy: -130.374268 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -443.092105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.092105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.092105 (E_RNA) where: Base-Base interactions energy: -296.240 where: short stacking energy: -114.417 Base-Backbone interact. energy: -0.448 local terms energy: -146.404312 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -33.630 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: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -439.988287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.988287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.988287 (E_RNA) where: Base-Base interactions energy: -319.123 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.664 local terms energy: -120.492472 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -406.756679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.756679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.756679 (E_RNA) where: Base-Base interactions energy: -272.126 where: short stacking energy: -107.092 Base-Backbone interact. energy: -0.696 local terms energy: -133.934560 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -357.263559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.263559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.263559 (E_RNA) where: Base-Base interactions energy: -254.558 where: short stacking energy: -105.118 Base-Backbone interact. energy: -0.712 local terms energy: -101.993594 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -175.774350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.774350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.774350 (E_RNA) where: Base-Base interactions energy: -81.145 where: short stacking energy: -45.535 Base-Backbone interact. energy: -0.077 local terms energy: -94.551830 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -4.648 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -133.069097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.069097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.069097 (E_RNA) where: Base-Base interactions energy: -58.601 where: short stacking energy: -20.499 Base-Backbone interact. energy: -1.323 local terms energy: -73.145745 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -2.635 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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -129.809808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.809808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.809808 (E_RNA) where: Base-Base interactions energy: -41.359 where: short stacking energy: -33.870 Base-Backbone interact. energy: -0.394 local terms energy: -88.056374 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: 4.991 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -561.567648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567648 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.304 local terms energy: -157.144994 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -478.800713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.800713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.800713 (E_RNA) where: Base-Base interactions energy: -328.934 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.171 local terms energy: -149.695653 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -463.424452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.424452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.424452 (E_RNA) where: Base-Base interactions energy: -320.234 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.283 local terms energy: -142.907728 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -469.950701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.950701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.950701 (E_RNA) where: Base-Base interactions energy: -339.735 where: short stacking energy: -134.180 Base-Backbone interact. energy: 0.441 local terms energy: -130.697227 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -433.496046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.496046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.496046 (E_RNA) where: Base-Base interactions energy: -298.041 where: short stacking energy: -114.798 Base-Backbone interact. energy: -0.317 local terms energy: -135.159999 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -409.196278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.196278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.196278 (E_RNA) where: Base-Base interactions energy: -287.116 where: short stacking energy: -126.823 Base-Backbone interact. energy: 0.106 local terms energy: -122.186452 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -342.956759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.956759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.956759 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -88.768 Base-Backbone interact. energy: -0.578 local terms energy: -117.422557 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -150.000868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.000868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.000868 (E_RNA) where: Base-Base interactions energy: -65.946 where: short stacking energy: -41.829 Base-Backbone interact. energy: -0.171 local terms energy: -84.134431 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -137.473548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.473548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.473548 (E_RNA) where: Base-Base interactions energy: -55.713 where: short stacking energy: -34.633 Base-Backbone interact. energy: 1.091 local terms energy: -82.851133 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -1.626 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: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -142.361864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.361864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.361864 (E_RNA) where: Base-Base interactions energy: -62.363 where: short stacking energy: -37.677 Base-Backbone interact. energy: -0.239 local terms energy: -79.759457 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -551.964953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.964953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.964953 (E_RNA) where: Base-Base interactions energy: -385.701 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.164 local terms energy: -166.099796 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -474.242198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.242198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.242198 (E_RNA) where: Base-Base interactions energy: -331.417 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.277 local terms energy: -142.549083 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -466.604750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.604750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.604750 (E_RNA) where: Base-Base interactions energy: -340.904 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.644 local terms energy: -125.512351 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -467.920227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.920227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.920227 (E_RNA) where: Base-Base interactions energy: -319.772 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.300 local terms energy: -148.253271 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -445.632178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.632178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.632178 (E_RNA) where: Base-Base interactions energy: -309.938 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.528 local terms energy: -135.166096 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -407.869066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.869066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.869066 (E_RNA) where: Base-Base interactions energy: -274.262 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.398 local terms energy: -133.209170 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -338.309598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.309598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.309598 (E_RNA) where: Base-Base interactions energy: -224.145 where: short stacking energy: -82.821 Base-Backbone interact. energy: 0.385 local terms energy: -114.549473 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -195.475349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.475349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.475349 (E_RNA) where: Base-Base interactions energy: -113.882 where: short stacking energy: -61.982 Base-Backbone interact. energy: 4.062 local terms energy: -85.655140 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -192.687633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.687633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.687633 (E_RNA) where: Base-Base interactions energy: -98.079 where: short stacking energy: -45.507 Base-Backbone interact. energy: -1.429 local terms energy: -93.179012 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -1.307 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: 64 Temperature: 1.350000 Total energy: -131.219342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.219342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.219342 (E_RNA) where: Base-Base interactions energy: -43.350 where: short stacking energy: -23.391 Base-Backbone interact. energy: 2.752 local terms energy: -90.620900 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: 7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -558.187474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.187474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187474 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.220 local terms energy: -165.127298 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -483.818289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.818289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.818289 (E_RNA) where: Base-Base interactions energy: -341.339 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.551 local terms energy: -142.494808 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -466.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.465975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.465975 (E_RNA) where: Base-Base interactions energy: -339.205 where: short stacking energy: -119.625 Base-Backbone interact. energy: 0.817 local terms energy: -128.077549 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.361 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: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -460.956031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.956031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.956031 (E_RNA) where: Base-Base interactions energy: -319.320 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.231 local terms energy: -141.404710 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -423.193800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.193800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.193800 (E_RNA) where: Base-Base interactions energy: -291.769 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.167 local terms energy: -131.257238 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -27.878 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: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -391.453090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.453090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.453090 (E_RNA) where: Base-Base interactions energy: -254.119 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.224 local terms energy: -137.109313 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -330.336401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.336401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.336401 (E_RNA) where: Base-Base interactions energy: -223.271 where: short stacking energy: -99.344 Base-Backbone interact. energy: 0.556 local terms energy: -107.621780 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -209.036611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.036611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.036611 (E_RNA) where: Base-Base interactions energy: -112.996 where: short stacking energy: -46.569 Base-Backbone interact. energy: 0.319 local terms energy: -96.359242 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -2.628 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -183.626369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.626369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.626369 (E_RNA) where: Base-Base interactions energy: -95.191 where: short stacking energy: -50.815 Base-Backbone interact. energy: 1.412 local terms energy: -89.847246 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -123.334992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.334992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.334992 (E_RNA) where: Base-Base interactions energy: -45.139 where: short stacking energy: -42.764 Base-Backbone interact. energy: -1.403 local terms energy: -78.086263 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: 6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -555.643676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.643676 (E_RNA) where: Base-Base interactions energy: -394.677 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.251 local terms energy: -160.715835 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -502.360856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.360856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.360856 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.406 local terms energy: -138.745360 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -473.257696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.257696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.257696 (E_RNA) where: Base-Base interactions energy: -325.616 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.126 local terms energy: -147.516276 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -416.958345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.958345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.958345 (E_RNA) where: Base-Base interactions energy: -293.707 where: short stacking energy: -110.525 Base-Backbone interact. energy: -0.396 local terms energy: -122.855286 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -446.593360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.593360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.593360 (E_RNA) where: Base-Base interactions energy: -301.311 where: short stacking energy: -118.488 Base-Backbone interact. energy: 0.795 local terms energy: -146.076728 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -397.685889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.685889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685889 (E_RNA) where: Base-Base interactions energy: -258.144 where: short stacking energy: -113.316 Base-Backbone interact. energy: 0.468 local terms energy: -140.010160 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -341.059045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.059045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.059045 (E_RNA) where: Base-Base interactions energy: -222.757 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.285 local terms energy: -118.017804 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -221.272980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.272980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.272980 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -61.473 Base-Backbone interact. energy: -0.411 local terms energy: -79.267832 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -12.595 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -135.114038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.114038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.114038 (E_RNA) where: Base-Base interactions energy: -48.540 where: short stacking energy: -39.226 Base-Backbone interact. energy: -0.410 local terms energy: -86.206257 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: 2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -201.919317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.919317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.919317 (E_RNA) where: Base-Base interactions energy: -120.157 where: short stacking energy: -58.280 Base-Backbone interact. energy: 1.466 local terms energy: -83.228437 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -559.397874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.397874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.397874 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.093 local terms energy: -160.729713 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.476 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -504.406408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.406408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.406408 (E_RNA) where: Base-Base interactions energy: -363.012 where: short stacking energy: -138.061 Base-Backbone interact. energy: 0.172 local terms energy: -141.566330 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -452.869176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.869176 (E_RNA) where: Base-Base interactions energy: -312.430 where: short stacking energy: -122.184 Base-Backbone interact. energy: -0.193 local terms energy: -140.246712 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -452.326309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.326309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.326309 (E_RNA) where: Base-Base interactions energy: -318.365 where: short stacking energy: -133.806 Base-Backbone interact. energy: -1.360 local terms energy: -132.601402 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -427.487333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.487333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.487333 (E_RNA) where: Base-Base interactions energy: -297.642 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.031 local terms energy: -129.989976 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -391.181559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.181559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.181559 (E_RNA) where: Base-Base interactions energy: -256.567 where: short stacking energy: -111.428 Base-Backbone interact. energy: 0.728 local terms energy: -135.342046 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -347.303414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.303414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.303414 (E_RNA) where: Base-Base interactions energy: -233.452 where: short stacking energy: -78.044 Base-Backbone interact. energy: -0.610 local terms energy: -113.241576 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -216.416795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.416795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.416795 (E_RNA) where: Base-Base interactions energy: -124.896 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.247 local terms energy: -91.273698 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -11.438 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -140.956024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.956024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.956024 (E_RNA) where: Base-Base interactions energy: -51.685 where: short stacking energy: -46.828 Base-Backbone interact. energy: 4.147 local terms energy: -93.418157 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -231.923904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.923904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.923904 (E_RNA) where: Base-Base interactions energy: -134.392 where: short stacking energy: -56.517 Base-Backbone interact. energy: 1.213 local terms energy: -98.744433 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -6.592 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: 68 Temperature: 0.900000 Total energy: -568.905685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.905685 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.005 local terms energy: -160.441858 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -489.207940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.207940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.207940 (E_RNA) where: Base-Base interactions energy: -347.404 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.954 local terms energy: -140.904240 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -464.196102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.196102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.196102 (E_RNA) where: Base-Base interactions energy: -320.493 where: short stacking energy: -125.392 Base-Backbone interact. energy: -0.055 local terms energy: -143.704890 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -444.571608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.571608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.571608 (E_RNA) where: Base-Base interactions energy: -303.367 where: short stacking energy: -123.092 Base-Backbone interact. energy: -0.386 local terms energy: -140.817917 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -401.497962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.497962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.497962 (E_RNA) where: Base-Base interactions energy: -275.012 where: short stacking energy: -118.394 Base-Backbone interact. energy: 0.447 local terms energy: -126.933029 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -427.618180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.618180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.618180 (E_RNA) where: Base-Base interactions energy: -296.728 where: short stacking energy: -117.818 Base-Backbone interact. energy: 0.694 local terms energy: -131.583736 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -28.762 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: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -336.379587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.379587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.379587 (E_RNA) where: Base-Base interactions energy: -234.412 where: short stacking energy: -83.708 Base-Backbone interact. energy: -0.292 local terms energy: -101.675655 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -255.463011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.463011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.463011 (E_RNA) where: Base-Base interactions energy: -167.966 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.584 local terms energy: -86.913479 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -7.586 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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -248.538557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.538557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.538557 (E_RNA) where: Base-Base interactions energy: -138.470 where: short stacking energy: -60.112 Base-Backbone interact. energy: -2.262 local terms energy: -107.806499 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -12.069 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: 68 Temperature: 1.350000 Total energy: -119.981254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.981254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.981254 (E_RNA) where: Base-Base interactions energy: -41.279 where: short stacking energy: -35.199 Base-Backbone interact. energy: -0.311 local terms energy: -78.390950 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -576.077478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.077478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077478 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.042 local terms energy: -165.915005 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.955 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -478.392927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.392927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.392927 (E_RNA) where: Base-Base interactions energy: -337.515 where: short stacking energy: -133.658 Base-Backbone interact. energy: 0.171 local terms energy: -141.048503 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -39.268 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -483.423643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.423643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.423643 (E_RNA) where: Base-Base interactions energy: -344.625 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.618 local terms energy: -138.180351 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -447.386583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.386583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.386583 (E_RNA) where: Base-Base interactions energy: -306.653 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.549 local terms energy: -140.184688 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -396.516673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.516673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.516673 (E_RNA) where: Base-Base interactions energy: -268.379 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.310 local terms energy: -127.828098 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -379.266751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.266751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.266751 (E_RNA) where: Base-Base interactions energy: -269.656 where: short stacking energy: -94.337 Base-Backbone interact. energy: 0.786 local terms energy: -111.369776 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -332.660169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.660169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.660169 (E_RNA) where: Base-Base interactions energy: -241.169 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.502 local terms energy: -91.695748 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -258.207799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.207799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.207799 (E_RNA) where: Base-Base interactions energy: -149.109 where: short stacking energy: -60.526 Base-Backbone interact. energy: -1.003 local terms energy: -108.095541 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -272.929602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.929602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.929602 (E_RNA) where: Base-Base interactions energy: -161.533 where: short stacking energy: -68.113 Base-Backbone interact. energy: 0.401 local terms energy: -111.797861 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -13.127 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: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -130.456720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456720 (E_RNA) where: Base-Base interactions energy: -38.465 where: short stacking energy: -36.663 Base-Backbone interact. energy: 1.237 local terms energy: -93.229460 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -569.920045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920045 (E_RNA) where: Base-Base interactions energy: -403.817 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.001 local terms energy: -166.101163 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -487.234515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.234515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.234515 (E_RNA) where: Base-Base interactions energy: -338.672 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.296 local terms energy: -148.266836 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -491.849068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.849068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.849068 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.662 local terms energy: -132.592858 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.970 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -430.138093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.138093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.138093 (E_RNA) where: Base-Base interactions energy: -298.876 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.456 local terms energy: -130.806075 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -29.179 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -412.612949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.612949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.612949 (E_RNA) where: Base-Base interactions energy: -278.319 where: short stacking energy: -103.202 Base-Backbone interact. energy: 0.846 local terms energy: -135.140006 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -385.294764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.294764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.294764 (E_RNA) where: Base-Base interactions energy: -257.105 where: short stacking energy: -112.394 Base-Backbone interact. energy: -0.379 local terms energy: -127.810432 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -334.169062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.169062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.169062 (E_RNA) where: Base-Base interactions energy: -223.617 where: short stacking energy: -93.457 Base-Backbone interact. energy: 2.409 local terms energy: -112.960323 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -257.427296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.427296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.427296 (E_RNA) where: Base-Base interactions energy: -160.116 where: short stacking energy: -69.492 Base-Backbone interact. energy: -0.550 local terms energy: -96.761563 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -13.049 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: 70 Temperature: 1.300000 Total energy: -281.182398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.182398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.182398 (E_RNA) where: Base-Base interactions energy: -185.525 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.969 local terms energy: -94.689327 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -131.781915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.781915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.781915 (E_RNA) where: Base-Base interactions energy: -45.416 where: short stacking energy: -38.565 Base-Backbone interact. energy: -0.298 local terms energy: -86.067979 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -9.517 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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -567.508014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.508014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.508014 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.001 local terms energy: -157.885609 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -516.319184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.319184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.319184 (E_RNA) where: Base-Base interactions energy: -369.370 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.527 local terms energy: -146.422220 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -500.378790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.378790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.378790 (E_RNA) where: Base-Base interactions energy: -357.873 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.662 local terms energy: -141.844473 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -435.953051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.953051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.953051 (E_RNA) where: Base-Base interactions energy: -299.794 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.144 local terms energy: -136.015603 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -441.844893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.844893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.844893 (E_RNA) where: Base-Base interactions energy: -311.275 where: short stacking energy: -124.721 Base-Backbone interact. energy: -0.180 local terms energy: -130.389698 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -33.796 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -401.438124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.438124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.438124 (E_RNA) where: Base-Base interactions energy: -270.066 where: short stacking energy: -114.830 Base-Backbone interact. energy: 0.824 local terms energy: -132.196319 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -319.430117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.430117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.430117 (E_RNA) where: Base-Base interactions energy: -202.626 where: short stacking energy: -77.370 Base-Backbone interact. energy: 0.200 local terms energy: -117.004406 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -14.772 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -262.053647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.053647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.053647 (E_RNA) where: Base-Base interactions energy: -164.068 where: short stacking energy: -75.277 Base-Backbone interact. energy: -0.591 local terms energy: -97.394100 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -197.652814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.652814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.652814 (E_RNA) where: Base-Base interactions energy: -116.928 where: short stacking energy: -49.173 Base-Backbone interact. energy: 1.605 local terms energy: -82.330418 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -156.372944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.372944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.372944 (E_RNA) where: Base-Base interactions energy: -66.670 where: short stacking energy: -40.701 Base-Backbone interact. energy: -1.710 local terms energy: -87.993746 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -568.923124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.923124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.923124 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.015 local terms energy: -162.553024 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -509.322431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.322431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.322431 (E_RNA) where: Base-Base interactions energy: -371.416 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.427 local terms energy: -137.479258 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.806 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -482.884462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.884462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.884462 (E_RNA) where: Base-Base interactions energy: -338.174 where: short stacking energy: -123.998 Base-Backbone interact. energy: -0.928 local terms energy: -143.783089 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -28.789 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -484.818889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.818889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.818889 (E_RNA) where: Base-Base interactions energy: -348.853 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.344 local terms energy: -135.621570 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -435.272844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.272844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.272844 (E_RNA) where: Base-Base interactions energy: -298.615 where: short stacking energy: -116.324 Base-Backbone interact. energy: 1.720 local terms energy: -138.378015 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -36.297 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -405.255577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.255577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.255577 (E_RNA) where: Base-Base interactions energy: -278.356 where: short stacking energy: -115.878 Base-Backbone interact. energy: 5.845 local terms energy: -135.392522 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -353.291460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.291460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.291460 (E_RNA) where: Base-Base interactions energy: -257.913 where: short stacking energy: -98.121 Base-Backbone interact. energy: -0.022 local terms energy: -95.356488 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -287.150174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.150174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.150174 (E_RNA) where: Base-Base interactions energy: -176.531 where: short stacking energy: -90.580 Base-Backbone interact. energy: -0.450 local terms energy: -110.168450 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -22.605 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -131.795255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.795255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.795255 (E_RNA) where: Base-Base interactions energy: -45.666 where: short stacking energy: -36.231 Base-Backbone interact. energy: -1.840 local terms energy: -84.289261 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: 5.360 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: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -134.838092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.838092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.838092 (E_RNA) where: Base-Base interactions energy: -58.390 where: short stacking energy: -33.549 Base-Backbone interact. energy: 0.205 local terms energy: -76.653827 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: 3.047 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -572.773604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.773604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.773604 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.002 local terms energy: -165.412327 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -530.020805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.020805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.020805 (E_RNA) where: Base-Base interactions energy: -371.104 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.533 local terms energy: -158.383999 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -42.679 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -454.231428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.231428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.231428 (E_RNA) where: Base-Base interactions energy: -319.687 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.646 local terms energy: -133.898262 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -471.074896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.074896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.074896 (E_RNA) where: Base-Base interactions energy: -329.979 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.673 local terms energy: -140.422968 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -37.378 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: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -450.268746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.268746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.268746 (E_RNA) where: Base-Base interactions energy: -319.908 where: short stacking energy: -123.263 Base-Backbone interact. energy: -1.449 local terms energy: -128.912246 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -397.876589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.876589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.876589 (E_RNA) where: Base-Base interactions energy: -267.021 where: short stacking energy: -111.814 Base-Backbone interact. energy: -0.100 local terms energy: -130.755063 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -343.978742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.978742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.978742 (E_RNA) where: Base-Base interactions energy: -219.906 where: short stacking energy: -82.896 Base-Backbone interact. energy: -0.479 local terms energy: -123.593883 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -16.202 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: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -242.577421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.577421 (E_RNA) where: Base-Base interactions energy: -139.138 where: short stacking energy: -70.062 Base-Backbone interact. energy: -0.721 local terms energy: -102.718666 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -129.996029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.996029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.996029 (E_RNA) where: Base-Base interactions energy: -41.765 where: short stacking energy: -35.722 Base-Backbone interact. energy: -0.264 local terms energy: -87.966835 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -1.791 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -123.112761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.112761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.112761 (E_RNA) where: Base-Base interactions energy: -35.178 where: short stacking energy: -29.857 Base-Backbone interact. energy: -0.997 local terms energy: -86.937457 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: 0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -567.978308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.978308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.978308 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.002 local terms energy: -160.058555 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.443 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -529.374518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.374518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.374518 (E_RNA) where: Base-Base interactions energy: -370.629 where: short stacking energy: -142.813 Base-Backbone interact. energy: 0.599 local terms energy: -159.345158 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -495.101825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.101825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.101825 (E_RNA) where: Base-Base interactions energy: -339.519 where: short stacking energy: -131.321 Base-Backbone interact. energy: -0.335 local terms energy: -155.247572 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -485.626458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.626458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.626458 (E_RNA) where: Base-Base interactions energy: -344.741 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.510 local terms energy: -140.375684 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -33.788 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -430.779850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.779850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.779850 (E_RNA) where: Base-Base interactions energy: -301.429 where: short stacking energy: -121.511 Base-Backbone interact. energy: -1.162 local terms energy: -128.189007 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -32.581 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: 74 Temperature: 1.150000 Total energy: -405.326941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.326941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326941 (E_RNA) where: Base-Base interactions energy: -267.413 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.602 local terms energy: -137.311519 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -353.503937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.503937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.503937 (E_RNA) where: Base-Base interactions energy: -238.409 where: short stacking energy: -83.878 Base-Backbone interact. energy: -1.016 local terms energy: -114.078389 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -247.398399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.398399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.398399 (E_RNA) where: Base-Base interactions energy: -142.579 where: short stacking energy: -72.863 Base-Backbone interact. energy: 0.009 local terms energy: -104.828290 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -137.684292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.684292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.684292 (E_RNA) where: Base-Base interactions energy: -66.700 where: short stacking energy: -38.817 Base-Backbone interact. energy: -0.681 local terms energy: -71.162789 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -143.379486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.379486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.379486 (E_RNA) where: Base-Base interactions energy: -58.611 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.384 local terms energy: -84.385164 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: 0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -579.256344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.256344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.256344 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.042 local terms energy: -169.034948 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -503.628668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.628668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.628668 (E_RNA) where: Base-Base interactions energy: -360.026 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.128 local terms energy: -143.475194 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -42.322 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -527.227675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.227675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.227675 (E_RNA) where: Base-Base interactions energy: -380.792 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.330 local terms energy: -146.105894 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -480.549073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.549073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.549073 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -127.731 Base-Backbone interact. energy: 1.243 local terms energy: -129.223636 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -424.263067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.263067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.263067 (E_RNA) where: Base-Base interactions energy: -284.792 where: short stacking energy: -108.223 Base-Backbone interact. energy: -0.220 local terms energy: -139.251480 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -25.602 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: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -405.079772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.079772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.079772 (E_RNA) where: Base-Base interactions energy: -265.938 where: short stacking energy: -120.068 Base-Backbone interact. energy: -0.284 local terms energy: -139.086247 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -348.427735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.427735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.427735 (E_RNA) where: Base-Base interactions energy: -236.961 where: short stacking energy: -85.115 Base-Backbone interact. energy: -0.388 local terms energy: -111.078502 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -262.614596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.614596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.614596 (E_RNA) where: Base-Base interactions energy: -162.040 where: short stacking energy: -72.026 Base-Backbone interact. energy: 1.925 local terms energy: -102.498924 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -8.211 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -133.327888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.327888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.327888 (E_RNA) where: Base-Base interactions energy: -50.085 where: short stacking energy: -46.092 Base-Backbone interact. energy: -0.226 local terms energy: -83.017120 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: 2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -128.077446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.077446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.077446 (E_RNA) where: Base-Base interactions energy: -45.833 where: short stacking energy: -38.093 Base-Backbone interact. energy: 0.361 local terms energy: -82.605216 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: 2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -569.974471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974471 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -161.574710 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -523.179861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.179861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.179861 (E_RNA) where: Base-Base interactions energy: -361.815 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.001 local terms energy: -161.363613 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -25.243 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: 76 Temperature: 1.000000 Total energy: -518.169884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.169884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169884 (E_RNA) where: Base-Base interactions energy: -366.426 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.325 local terms energy: -151.418771 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.067 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: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -480.688636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.688636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.688636 (E_RNA) where: Base-Base interactions energy: -336.927 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.280 local terms energy: -143.482581 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -29.508 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -428.680369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.680369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.680369 (E_RNA) where: Base-Base interactions energy: -288.947 where: short stacking energy: -116.339 Base-Backbone interact. energy: -1.055 local terms energy: -138.677866 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -411.625891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.625891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.625891 (E_RNA) where: Base-Base interactions energy: -272.233 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.111 local terms energy: -139.282222 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -35.012 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -346.192694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.192694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.192694 (E_RNA) where: Base-Base interactions energy: -226.789 where: short stacking energy: -93.168 Base-Backbone interact. energy: -0.252 local terms energy: -119.151346 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -260.108887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.108887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.108887 (E_RNA) where: Base-Base interactions energy: -163.433 where: short stacking energy: -67.815 Base-Backbone interact. energy: -0.717 local terms energy: -95.959473 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -143.424419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.424419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.424419 (E_RNA) where: Base-Base interactions energy: -69.311 where: short stacking energy: -46.796 Base-Backbone interact. energy: -0.591 local terms energy: -73.522981 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: 2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -155.335615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.335615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.335615 (E_RNA) where: Base-Base interactions energy: -81.917 where: short stacking energy: -49.927 Base-Backbone interact. energy: -0.190 local terms energy: -73.701398 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -2.671 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: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -558.722605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.722605 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.002 local terms energy: -156.832370 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -510.162076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.162076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.162076 (E_RNA) where: Base-Base interactions energy: -367.702 where: short stacking energy: -136.501 Base-Backbone interact. energy: -1.038 local terms energy: -141.422414 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -522.729700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.729700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.729700 (E_RNA) where: Base-Base interactions energy: -384.406 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.454 local terms energy: -137.869786 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.474 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -491.490408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.490408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.490408 (E_RNA) where: Base-Base interactions energy: -353.868 where: short stacking energy: -132.286 Base-Backbone interact. energy: -0.112 local terms energy: -137.510940 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -34.790 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -445.747866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.747866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.747866 (E_RNA) where: Base-Base interactions energy: -305.741 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.346 local terms energy: -139.660661 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -410.807762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.807762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.807762 (E_RNA) where: Base-Base interactions energy: -276.066 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.514 local terms energy: -134.230205 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -353.253072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.253072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.253072 (E_RNA) where: Base-Base interactions energy: -235.828 where: short stacking energy: -98.014 Base-Backbone interact. energy: -0.200 local terms energy: -117.225038 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -261.077552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.077552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.077552 (E_RNA) where: Base-Base interactions energy: -167.723 where: short stacking energy: -82.624 Base-Backbone interact. energy: 0.071 local terms energy: -93.426054 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -170.233676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.233676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.233676 (E_RNA) where: Base-Base interactions energy: -81.680 where: short stacking energy: -50.491 Base-Backbone interact. energy: -0.343 local terms energy: -90.310151 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -135.939002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.939002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.939002 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -35.054 Base-Backbone interact. energy: -0.943 local terms energy: -70.036074 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: 4.063 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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -570.733412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733412 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.001 local terms energy: -163.501448 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.888 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -536.324333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.324333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.324333 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.797 local terms energy: -138.316011 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -550.286269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.286269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.286269 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.001 local terms energy: -157.343568 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -20.974 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -477.425018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.425018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.425018 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.893 local terms energy: -140.023592 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -32.485 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -437.184343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.184343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.184343 (E_RNA) where: Base-Base interactions energy: -298.313 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.412 local terms energy: -138.459514 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -414.578848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.578848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.578848 (E_RNA) where: Base-Base interactions energy: -288.532 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.086 local terms energy: -127.016707 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -33.978 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -339.199390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.199390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.199390 (E_RNA) where: Base-Base interactions energy: -217.987 where: short stacking energy: -101.057 Base-Backbone interact. energy: -0.654 local terms energy: -120.558942 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -25.743 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -238.886185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.886185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.886185 (E_RNA) where: Base-Base interactions energy: -159.540 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.166 local terms energy: -79.181043 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -3.841 tors. eta vs tors. theta energy: -4.730 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -148.024414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.024414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.024414 (E_RNA) where: Base-Base interactions energy: -57.791 where: short stacking energy: -43.397 Base-Backbone interact. energy: -1.153 local terms energy: -89.080714 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -6.822 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -174.792742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.792742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.792742 (E_RNA) where: Base-Base interactions energy: -98.348 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.084 local terms energy: -76.360937 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -567.871757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871757 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.001 local terms energy: -162.636423 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -16.966 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: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -548.933689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.933689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.933689 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.028 local terms energy: -155.084253 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -537.255456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.255456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.255456 (E_RNA) where: Base-Base interactions energy: -387.902 where: short stacking energy: -147.487 Base-Backbone interact. energy: -1.793 local terms energy: -147.560028 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -496.442129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.442129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.442129 (E_RNA) where: Base-Base interactions energy: -359.168 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.705 local terms energy: -136.569432 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -34.932 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: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -443.080443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.080443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.080443 (E_RNA) where: Base-Base interactions energy: -312.678 where: short stacking energy: -122.996 Base-Backbone interact. energy: -0.353 local terms energy: -130.049869 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -404.347273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.347273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.347273 (E_RNA) where: Base-Base interactions energy: -276.530 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.488 local terms energy: -127.330015 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -328.711866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.711866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711866 (E_RNA) where: Base-Base interactions energy: -221.120 where: short stacking energy: -80.378 Base-Backbone interact. energy: -1.047 local terms energy: -106.545304 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -22.054 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -263.876842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.876842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.876842 (E_RNA) where: Base-Base interactions energy: -158.773 where: short stacking energy: -73.924 Base-Backbone interact. energy: -0.528 local terms energy: -104.575934 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -16.054 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -140.949767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.949767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.949767 (E_RNA) where: Base-Base interactions energy: -60.736 where: short stacking energy: -44.089 Base-Backbone interact. energy: -1.567 local terms energy: -78.647177 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -175.442212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.442212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.442212 (E_RNA) where: Base-Base interactions energy: -87.698 where: short stacking energy: -52.585 Base-Backbone interact. energy: -0.367 local terms energy: -87.377347 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -12.461 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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -565.932929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.932929 (E_RNA) where: Base-Base interactions energy: -403.140 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.002 local terms energy: -162.790939 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -557.535234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.535234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535234 (E_RNA) where: Base-Base interactions energy: -389.548 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.004 local terms energy: -167.983659 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -532.965452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.965452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.965452 (E_RNA) where: Base-Base interactions energy: -384.190 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.379 local terms energy: -149.396624 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -481.415385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.415385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.415385 (E_RNA) where: Base-Base interactions energy: -345.096 where: short stacking energy: -120.638 Base-Backbone interact. energy: -1.204 local terms energy: -135.115259 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -431.694375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.694375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.694375 (E_RNA) where: Base-Base interactions energy: -301.157 where: short stacking energy: -125.789 Base-Backbone interact. energy: -0.470 local terms energy: -130.521100 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -430.379226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.379226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.379226 (E_RNA) where: Base-Base interactions energy: -292.774 where: short stacking energy: -110.370 Base-Backbone interact. energy: -0.891 local terms energy: -136.714368 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -347.576976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.576976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.576976 (E_RNA) where: Base-Base interactions energy: -231.590 where: short stacking energy: -92.175 Base-Backbone interact. energy: -0.423 local terms energy: -115.563367 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -19.956 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: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -234.588170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.588170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.588170 (E_RNA) where: Base-Base interactions energy: -133.855 where: short stacking energy: -70.966 Base-Backbone interact. energy: -1.372 local terms energy: -99.361450 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -166.671553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.671553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.671553 (E_RNA) where: Base-Base interactions energy: -68.160 where: short stacking energy: -40.887 Base-Backbone interact. energy: -0.435 local terms energy: -98.076638 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -131.161022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.161022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.161022 (E_RNA) where: Base-Base interactions energy: -45.691 where: short stacking energy: -28.991 Base-Backbone interact. energy: -0.552 local terms energy: -84.917611 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: 5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -570.526110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.526110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.526110 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.011 local terms energy: -163.558423 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.068 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: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -550.484477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484477 (E_RNA) where: Base-Base interactions energy: -393.079 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.645 local terms energy: -156.759671 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.844 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -551.233498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.233498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233498 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.003 local terms energy: -154.489367 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -24.921 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: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -480.996777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.996777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.996777 (E_RNA) where: Base-Base interactions energy: -340.097 where: short stacking energy: -128.916 Base-Backbone interact. energy: -1.124 local terms energy: -139.775516 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -451.396376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.396376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.396376 (E_RNA) where: Base-Base interactions energy: -314.607 where: short stacking energy: -138.428 Base-Backbone interact. energy: 1.309 local terms energy: -138.098936 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -435.910978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.910978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.910978 (E_RNA) where: Base-Base interactions energy: -295.196 where: short stacking energy: -110.833 Base-Backbone interact. energy: -1.252 local terms energy: -139.462795 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -35.807 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -327.347262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.347262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.347262 (E_RNA) where: Base-Base interactions energy: -217.724 where: short stacking energy: -79.196 Base-Backbone interact. energy: 0.196 local terms energy: -109.819786 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -15.193 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -238.159507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.159507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.159507 (E_RNA) where: Base-Base interactions energy: -139.468 where: short stacking energy: -58.749 Base-Backbone interact. energy: -0.678 local terms energy: -98.013482 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -16.422 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -147.038070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.038070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.038070 (E_RNA) where: Base-Base interactions energy: -42.155 where: short stacking energy: -41.261 Base-Backbone interact. energy: -0.066 local terms energy: -104.816851 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -136.443640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.443640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.443640 (E_RNA) where: Base-Base interactions energy: -50.154 where: short stacking energy: -48.176 Base-Backbone interact. energy: -1.123 local terms energy: -85.166162 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -573.494694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.494694 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.003 local terms energy: -172.221956 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -546.317426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.317426 (E_RNA) where: Base-Base interactions energy: -389.867 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.458 local terms energy: -155.992994 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -44.013 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: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -554.409630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409630 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.291 local terms energy: -160.822020 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -476.576036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.576036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.576036 (E_RNA) where: Base-Base interactions energy: -340.590 where: short stacking energy: -118.943 Base-Backbone interact. energy: 0.435 local terms energy: -136.421451 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -465.332837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.332837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.332837 (E_RNA) where: Base-Base interactions energy: -317.947 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.120 local terms energy: -147.657638 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -429.492709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.492709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.492709 (E_RNA) where: Base-Base interactions energy: -304.754 where: short stacking energy: -111.159 Base-Backbone interact. energy: 1.263 local terms energy: -126.001358 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -340.254417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.254417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.254417 (E_RNA) where: Base-Base interactions energy: -222.109 where: short stacking energy: -95.085 Base-Backbone interact. energy: 0.064 local terms energy: -118.209324 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -274.295531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.295531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.295531 (E_RNA) where: Base-Base interactions energy: -167.736 where: short stacking energy: -78.259 Base-Backbone interact. energy: -0.541 local terms energy: -106.018779 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -137.632936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.632936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.632936 (E_RNA) where: Base-Base interactions energy: -49.626 where: short stacking energy: -32.190 Base-Backbone interact. energy: -0.382 local terms energy: -87.624669 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: 0.964 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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -111.921651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.921651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.921651 (E_RNA) where: Base-Base interactions energy: -33.063 where: short stacking energy: -26.385 Base-Backbone interact. energy: 2.093 local terms energy: -80.951516 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -573.905204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905204 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.001 local terms energy: -162.464362 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -21.976 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -564.443814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.443814 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.002 local terms energy: -162.083795 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -527.162819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.162819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.162819 (E_RNA) where: Base-Base interactions energy: -369.304 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.851 local terms energy: -157.007799 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -41.499 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: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -490.306216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.306216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.306216 (E_RNA) where: Base-Base interactions energy: -350.623 where: short stacking energy: -145.024 Base-Backbone interact. energy: 1.384 local terms energy: -141.137448 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -476.299221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.299221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.299221 (E_RNA) where: Base-Base interactions energy: -342.828 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.762 local terms energy: -132.709370 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -39.759 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -434.049737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.049737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.049737 (E_RNA) where: Base-Base interactions energy: -304.230 where: short stacking energy: -118.460 Base-Backbone interact. energy: -0.343 local terms energy: -129.476803 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -320.927203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.927203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.927203 (E_RNA) where: Base-Base interactions energy: -215.365 where: short stacking energy: -87.748 Base-Backbone interact. energy: -0.288 local terms energy: -106.055874 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -256.655693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.655693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.655693 (E_RNA) where: Base-Base interactions energy: -153.104 where: short stacking energy: -71.867 Base-Backbone interact. energy: 0.017 local terms energy: -103.567887 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -15.162 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -132.177954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.177954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.177954 (E_RNA) where: Base-Base interactions energy: -46.609 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.165 local terms energy: -85.403855 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -130.925483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.925483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.925483 (E_RNA) where: Base-Base interactions energy: -51.048 where: short stacking energy: -35.791 Base-Backbone interact. energy: -0.519 local terms energy: -79.358194 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: 4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -566.630422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630422 (E_RNA) where: Base-Base interactions energy: -406.290 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.002 local terms energy: -160.337921 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -51.050 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -572.445596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.445596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.445596 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.001 local terms energy: -162.794993 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -529.908371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.908371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908371 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -142.815 Base-Backbone interact. energy: -0.770 local terms energy: -145.249578 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -500.150919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.150919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.150919 (E_RNA) where: Base-Base interactions energy: -351.557 where: short stacking energy: -140.528 Base-Backbone interact. energy: 2.576 local terms energy: -151.170001 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -482.128175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.128175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.128175 (E_RNA) where: Base-Base interactions energy: -336.033 where: short stacking energy: -124.913 Base-Backbone interact. energy: -0.985 local terms energy: -145.110714 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -443.133387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.133387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.133387 (E_RNA) where: Base-Base interactions energy: -312.091 where: short stacking energy: -124.212 Base-Backbone interact. energy: -0.264 local terms energy: -130.778589 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -318.740426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.740426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.740426 (E_RNA) where: Base-Base interactions energy: -219.922 where: short stacking energy: -82.803 Base-Backbone interact. energy: -0.566 local terms energy: -98.252522 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -18.306 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -246.882771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.882771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.882771 (E_RNA) where: Base-Base interactions energy: -146.632 where: short stacking energy: -68.898 Base-Backbone interact. energy: -1.267 local terms energy: -99.151268 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -130.605894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.605894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.605894 (E_RNA) where: Base-Base interactions energy: -55.101 where: short stacking energy: -48.471 Base-Backbone interact. energy: 0.296 local terms energy: -75.800662 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: 4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -124.661654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.661654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.661654 (E_RNA) where: Base-Base interactions energy: -37.779 where: short stacking energy: -32.920 Base-Backbone interact. energy: -0.522 local terms energy: -86.360919 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -4.958 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: 85 Temperature: 0.900000 Total energy: -562.476598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.476598 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.001 local terms energy: -161.235025 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -560.877716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.877716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.877716 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -158.355 Base-Backbone interact. energy: 0.508 local terms energy: -160.864148 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -535.396961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.396961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.396961 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.307 local terms energy: -148.735349 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -483.087628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.087628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.087628 (E_RNA) where: Base-Base interactions energy: -339.505 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.045 local terms energy: -143.585423 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -468.431337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.431337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.431337 (E_RNA) where: Base-Base interactions energy: -332.363 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.947 local terms energy: -135.120601 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -30.136 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: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -429.006448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.006448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.006448 (E_RNA) where: Base-Base interactions energy: -298.437 where: short stacking energy: -118.605 Base-Backbone interact. energy: -0.751 local terms energy: -129.818096 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -32.882 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -329.065098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.065098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.065098 (E_RNA) where: Base-Base interactions energy: -209.843 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.801 local terms energy: -118.421146 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -255.372734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.372734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.372734 (E_RNA) where: Base-Base interactions energy: -163.649 where: short stacking energy: -71.835 Base-Backbone interact. energy: 1.662 local terms energy: -94.516366 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -162.888724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.888724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.888724 (E_RNA) where: Base-Base interactions energy: -74.069 where: short stacking energy: -45.624 Base-Backbone interact. energy: 0.296 local terms energy: -89.305876 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: 1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -127.972720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.972720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.972720 (E_RNA) where: Base-Base interactions energy: -45.157 where: short stacking energy: -41.974 Base-Backbone interact. energy: -1.491 local terms energy: -82.090218 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: 2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -575.330087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.330087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330087 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.016 local terms energy: -161.837892 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -559.548389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.548389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.548389 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.132 local terms energy: -161.486354 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -533.409107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.409107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.409107 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.715 local terms energy: -146.485626 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -510.565147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.565147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.565147 (E_RNA) where: Base-Base interactions energy: -350.883 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.095 local terms energy: -159.587190 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -46.721 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: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -472.224238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.224238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224238 (E_RNA) where: Base-Base interactions energy: -331.869 where: short stacking energy: -112.477 Base-Backbone interact. energy: -1.011 local terms energy: -139.343898 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -423.817503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.817503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.817503 (E_RNA) where: Base-Base interactions energy: -303.068 where: short stacking energy: -125.362 Base-Backbone interact. energy: -0.317 local terms energy: -120.433360 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -20.941 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: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -330.458909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.458909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.458909 (E_RNA) where: Base-Base interactions energy: -243.279 where: short stacking energy: -104.697 Base-Backbone interact. energy: 0.303 local terms energy: -87.483889 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -18.317 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: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -260.040221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.040221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.040221 (E_RNA) where: Base-Base interactions energy: -154.955 where: short stacking energy: -67.478 Base-Backbone interact. energy: 0.690 local terms energy: -105.775768 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -15.554 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: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -141.510040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.510040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.510040 (E_RNA) where: Base-Base interactions energy: -54.156 where: short stacking energy: -39.122 Base-Backbone interact. energy: -0.235 local terms energy: -87.118586 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -131.430624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.430624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.430624 (E_RNA) where: Base-Base interactions energy: -44.325 where: short stacking energy: -25.508 Base-Backbone interact. energy: -0.638 local terms energy: -86.467103 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: 8.029 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -559.222460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222460 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.289 local terms energy: -157.705314 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -547.352949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352949 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -150.807 Base-Backbone interact. energy: -0.177 local terms energy: -158.174611 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -556.647497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.647497 (E_RNA) where: Base-Base interactions energy: -402.258 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.001 local terms energy: -155.056678 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -489.374404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.374404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.374404 (E_RNA) where: Base-Base interactions energy: -352.142 where: short stacking energy: -119.425 Base-Backbone interact. energy: -1.054 local terms energy: -137.964247 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -21.125 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: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -498.950278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.950278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950278 (E_RNA) where: Base-Base interactions energy: -361.267 where: short stacking energy: -146.909 Base-Backbone interact. energy: 0.595 local terms energy: -139.408835 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -422.070268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.070268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.070268 (E_RNA) where: Base-Base interactions energy: -300.739 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.533 local terms energy: -120.797973 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -30.966 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: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -316.673408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.673408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.673408 (E_RNA) where: Base-Base interactions energy: -204.706 where: short stacking energy: -87.214 Base-Backbone interact. energy: -1.216 local terms energy: -110.751671 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -296.921586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.921586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.921586 (E_RNA) where: Base-Base interactions energy: -191.570 where: short stacking energy: -76.637 Base-Backbone interact. energy: 0.126 local terms energy: -105.478287 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -13.601 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: 87 Temperature: 1.300000 Total energy: -143.965818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.965818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.965818 (E_RNA) where: Base-Base interactions energy: -65.717 where: short stacking energy: -64.687 Base-Backbone interact. energy: -0.327 local terms energy: -77.922210 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -4.374 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: 87 Temperature: 1.350000 Total energy: -127.892808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.892808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.892808 (E_RNA) where: Base-Base interactions energy: -57.894 where: short stacking energy: -27.015 Base-Backbone interact. energy: -0.155 local terms energy: -69.842988 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: 4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -553.800819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.800819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.800819 (E_RNA) where: Base-Base interactions energy: -394.143 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.014 local terms energy: -159.643667 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -564.583018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583018 (E_RNA) where: Base-Base interactions energy: -390.701 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.000 local terms energy: -173.882038 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -555.202897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202897 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.001 local terms energy: -153.710480 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -482.696659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.696659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.696659 (E_RNA) where: Base-Base interactions energy: -360.804 where: short stacking energy: -129.287 Base-Backbone interact. energy: -0.887 local terms energy: -121.005716 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -521.754849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.754849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.754849 (E_RNA) where: Base-Base interactions energy: -379.472 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.002 local terms energy: -142.281006 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -424.877140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.877140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.877140 (E_RNA) where: Base-Base interactions energy: -300.211 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.163 local terms energy: -124.503213 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -331.720589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.720589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.720589 (E_RNA) where: Base-Base interactions energy: -213.774 where: short stacking energy: -87.853 Base-Backbone interact. energy: -0.068 local terms energy: -118.305307 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -289.768597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.768597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.768597 (E_RNA) where: Base-Base interactions energy: -186.617 where: short stacking energy: -83.066 Base-Backbone interact. energy: -0.994 local terms energy: -102.157221 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -152.435354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.435354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.435354 (E_RNA) where: Base-Base interactions energy: -69.011 where: short stacking energy: -37.238 Base-Backbone interact. energy: -0.413 local terms energy: -83.011306 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -132.011573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.011573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.011573 (E_RNA) where: Base-Base interactions energy: -39.207 where: short stacking energy: -31.114 Base-Backbone interact. energy: -0.430 local terms energy: -92.374853 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -543.572750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.572750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.572750 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.024 local terms energy: -157.476046 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -560.385124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.385124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.385124 (E_RNA) where: Base-Base interactions energy: -397.064 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.062 local terms energy: -163.258470 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.992 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -553.073638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073638 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.008 local terms energy: -149.928207 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.546 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: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -531.081988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.081988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.081988 (E_RNA) where: Base-Base interactions energy: -382.812 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.127 local terms energy: -148.143395 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -469.495091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.495091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.495091 (E_RNA) where: Base-Base interactions energy: -324.214 where: short stacking energy: -112.416 Base-Backbone interact. energy: -2.351 local terms energy: -142.930184 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -414.472672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.472672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.472672 (E_RNA) where: Base-Base interactions energy: -286.431 where: short stacking energy: -106.122 Base-Backbone interact. energy: 0.793 local terms energy: -128.834454 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.796 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -270.001184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.001184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.001184 (E_RNA) where: Base-Base interactions energy: -158.517 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.068 local terms energy: -111.416950 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -17.449 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -286.467136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.467136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.467136 (E_RNA) where: Base-Base interactions energy: -181.094 where: short stacking energy: -70.830 Base-Backbone interact. energy: -0.556 local terms energy: -104.817020 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -13.703 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -133.254043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.254043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.254043 (E_RNA) where: Base-Base interactions energy: -49.410 where: short stacking energy: -45.690 Base-Backbone interact. energy: -1.055 local terms energy: -82.789832 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -6.095 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -117.028931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.028931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.028931 (E_RNA) where: Base-Base interactions energy: -41.931 where: short stacking energy: -29.631 Base-Backbone interact. energy: -1.012 local terms energy: -74.086128 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: 8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -567.789923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789923 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.007 local terms energy: -159.375952 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -526.582723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.582723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582723 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.030 local terms energy: -146.709976 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -559.109710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.109710 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.005 local terms energy: -158.386040 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -22.338 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: 3.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -532.782573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.782573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782573 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.001 local terms energy: -140.167378 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -482.163112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.163112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.163112 (E_RNA) where: Base-Base interactions energy: -353.946 where: short stacking energy: -124.507 Base-Backbone interact. energy: -0.669 local terms energy: -127.548149 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -32.706 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -415.614586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.614586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.614586 (E_RNA) where: Base-Base interactions energy: -284.635 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.275 local terms energy: -130.705228 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -32.213 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -276.171506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.171506 (E_RNA) where: Base-Base interactions energy: -167.270 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.620 local terms energy: -108.280847 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -10.306 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: 90 Temperature: 1.250000 Total energy: -276.529104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.529104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.529104 (E_RNA) where: Base-Base interactions energy: -170.742 where: short stacking energy: -58.123 Base-Backbone interact. energy: 1.355 local terms energy: -107.142033 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -149.316313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.316313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.316313 (E_RNA) where: Base-Base interactions energy: -67.167 where: short stacking energy: -37.160 Base-Backbone interact. energy: -0.621 local terms energy: -81.528004 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -123.230111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.230111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.230111 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -23.603 Base-Backbone interact. energy: -0.471 local terms energy: -79.160208 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: 9.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -569.924717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.924717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924717 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.000 local terms energy: -167.878375 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.390 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: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -567.555035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.555035 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.594 local terms energy: -158.985429 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -511.880020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.880020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.880020 (E_RNA) where: Base-Base interactions energy: -382.105 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.663 local terms energy: -129.916655 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -542.976967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.976967 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.002 local terms energy: -157.973404 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.356 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -461.160389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.160389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.160389 (E_RNA) where: Base-Base interactions energy: -327.035 where: short stacking energy: -119.137 Base-Backbone interact. energy: 1.832 local terms energy: -135.957057 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -34.805 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -413.315990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.315990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.315990 (E_RNA) where: Base-Base interactions energy: -291.533 where: short stacking energy: -102.097 Base-Backbone interact. energy: 0.018 local terms energy: -121.800709 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -31.545 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -248.548001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.548001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.548001 (E_RNA) where: Base-Base interactions energy: -155.354 where: short stacking energy: -68.728 Base-Backbone interact. energy: 1.136 local terms energy: -94.329425 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -292.095639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.095639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.095639 (E_RNA) where: Base-Base interactions energy: -177.567 where: short stacking energy: -88.173 Base-Backbone interact. energy: -0.308 local terms energy: -114.220070 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -187.268810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.268810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.268810 (E_RNA) where: Base-Base interactions energy: -107.350 where: short stacking energy: -44.319 Base-Backbone interact. energy: 2.035 local terms energy: -81.954004 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: 0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -138.586110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.586110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.586110 (E_RNA) where: Base-Base interactions energy: -45.081 where: short stacking energy: -39.722 Base-Backbone interact. energy: -1.468 local terms energy: -92.037098 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: 1.878 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: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -574.459477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.459477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.459477 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.001 local terms energy: -171.981234 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -559.515560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.515560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.515560 (E_RNA) where: Base-Base interactions energy: -398.098 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.002 local terms energy: -161.578226 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -25.102 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: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -554.962293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.962293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962293 (E_RNA) where: Base-Base interactions energy: -397.071 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.002 local terms energy: -157.991510 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -514.692377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.692377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.692377 (E_RNA) where: Base-Base interactions energy: -369.364 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.203 local terms energy: -145.125058 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -39.050 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -463.047612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.047612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.047612 (E_RNA) where: Base-Base interactions energy: -325.480 where: short stacking energy: -123.467 Base-Backbone interact. energy: -0.811 local terms energy: -136.757318 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -419.977278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.977278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.977278 (E_RNA) where: Base-Base interactions energy: -284.932 where: short stacking energy: -112.210 Base-Backbone interact. energy: -0.399 local terms energy: -134.645960 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -268.144649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.144649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.144649 (E_RNA) where: Base-Base interactions energy: -162.973 where: short stacking energy: -78.056 Base-Backbone interact. energy: 0.316 local terms energy: -105.488208 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -11.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -246.394641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.394641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.394641 (E_RNA) where: Base-Base interactions energy: -166.448 where: short stacking energy: -57.956 Base-Backbone interact. energy: -1.500 local terms energy: -78.447198 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -165.438533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.438533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.438533 (E_RNA) where: Base-Base interactions energy: -85.540 where: short stacking energy: -44.008 Base-Backbone interact. energy: 1.601 local terms energy: -81.499619 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: 4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -129.202639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.202639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.202639 (E_RNA) where: Base-Base interactions energy: -48.170 where: short stacking energy: -33.212 Base-Backbone interact. energy: -0.516 local terms energy: -80.516544 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -563.727608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727608 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.301 local terms energy: -154.454856 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -559.900220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.900220 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.016 local terms energy: -153.347373 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -540.081346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081346 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.001 local terms energy: -148.905662 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -23.929 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: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -526.710611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.710611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.710611 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.938 local terms energy: -146.774515 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -18.217 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -436.502737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.502737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.502737 (E_RNA) where: Base-Base interactions energy: -306.819 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.653 local terms energy: -129.030615 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -429.910219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.910219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.910219 (E_RNA) where: Base-Base interactions energy: -284.659 where: short stacking energy: -110.473 Base-Backbone interact. energy: -0.256 local terms energy: -144.995412 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -270.356942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.356942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.356942 (E_RNA) where: Base-Base interactions energy: -150.552 where: short stacking energy: -67.226 Base-Backbone interact. energy: -0.920 local terms energy: -118.884432 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -221.130031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.130031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.130031 (E_RNA) where: Base-Base interactions energy: -131.054 where: short stacking energy: -54.338 Base-Backbone interact. energy: -1.270 local terms energy: -88.805501 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -4.089 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -136.897784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.897784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.897784 (E_RNA) where: Base-Base interactions energy: -63.609 where: short stacking energy: -42.191 Base-Backbone interact. energy: -0.480 local terms energy: -72.809040 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: 5.470 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -130.662106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.662106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.662106 (E_RNA) where: Base-Base interactions energy: -50.422 where: short stacking energy: -42.749 Base-Backbone interact. energy: 0.469 local terms energy: -81.356767 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -569.930209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.930209 (E_RNA) where: Base-Base interactions energy: -401.975 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.046 local terms energy: -167.909953 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -554.426863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.426863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.426863 (E_RNA) where: Base-Base interactions energy: -389.443 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.002 local terms energy: -164.981959 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -537.709601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.709601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.709601 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.003 local terms energy: -149.717976 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -522.984021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.984021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.984021 (E_RNA) where: Base-Base interactions energy: -374.362 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.175 local terms energy: -148.447012 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -446.277193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.277193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.277193 (E_RNA) where: Base-Base interactions energy: -308.957 where: short stacking energy: -129.614 Base-Backbone interact. energy: -0.240 local terms energy: -138.739539 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -432.294603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.294603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.294603 (E_RNA) where: Base-Base interactions energy: -303.350 where: short stacking energy: -119.590 Base-Backbone interact. energy: -0.556 local terms energy: -130.038595 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -304.601668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.601668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.601668 (E_RNA) where: Base-Base interactions energy: -201.799 where: short stacking energy: -86.100 Base-Backbone interact. energy: -1.028 local terms energy: -101.774460 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -13.936 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -237.701992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.701992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.701992 (E_RNA) where: Base-Base interactions energy: -136.778 where: short stacking energy: -74.731 Base-Backbone interact. energy: -0.364 local terms energy: -101.969517 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -149.399405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.399405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.399405 (E_RNA) where: Base-Base interactions energy: -68.136 where: short stacking energy: -25.960 Base-Backbone interact. energy: -0.134 local terms energy: -81.129297 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: 4.229 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: 94 Temperature: 1.350000 Total energy: -129.243714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.243714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.243714 (E_RNA) where: Base-Base interactions energy: -51.768 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.717 local terms energy: -76.758176 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: 0.054 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -571.280928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280928 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.064 local terms energy: -161.129454 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.786 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: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -544.687667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.687667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.687667 (E_RNA) where: Base-Base interactions energy: -402.471 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.001 local terms energy: -142.216201 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -556.903798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.903798 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.152 local terms energy: -159.317110 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -19.532 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: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -522.456300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.456300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.456300 (E_RNA) where: Base-Base interactions energy: -383.088 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.038 local terms energy: -139.330573 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -434.382672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.382672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.382672 (E_RNA) where: Base-Base interactions energy: -299.425 where: short stacking energy: -115.873 Base-Backbone interact. energy: -0.651 local terms energy: -134.627424 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -413.066193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.066193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.066193 (E_RNA) where: Base-Base interactions energy: -296.051 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.597 local terms energy: -116.418503 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -350.507581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.507581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.507581 (E_RNA) where: Base-Base interactions energy: -223.233 where: short stacking energy: -96.812 Base-Backbone interact. energy: 0.020 local terms energy: -127.294521 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -23.841 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -232.591025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.591025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.591025 (E_RNA) where: Base-Base interactions energy: -145.632 where: short stacking energy: -62.504 Base-Backbone interact. energy: 2.172 local terms energy: -89.646625 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -165.434953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.434953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.434953 (E_RNA) where: Base-Base interactions energy: -85.270 where: short stacking energy: -44.955 Base-Backbone interact. energy: -0.286 local terms energy: -79.878465 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -143.711297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.711297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.711297 (E_RNA) where: Base-Base interactions energy: -58.640 where: short stacking energy: -38.904 Base-Backbone interact. energy: 0.244 local terms energy: -85.314937 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: 0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -559.322897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.322897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.322897 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.445 local terms energy: -159.581240 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.234 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: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -542.187085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.187085 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.000 local terms energy: -148.205269 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -550.745471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.745471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.745471 (E_RNA) where: Base-Base interactions energy: -390.018 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.508 local terms energy: -160.868866 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -510.360810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.360810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.360810 (E_RNA) where: Base-Base interactions energy: -354.376 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.077 local terms energy: -156.073917 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -435.724456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.724456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.724456 (E_RNA) where: Base-Base interactions energy: -302.941 where: short stacking energy: -116.111 Base-Backbone interact. energy: 0.713 local terms energy: -133.496961 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -426.705062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.705062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.705062 (E_RNA) where: Base-Base interactions energy: -296.119 where: short stacking energy: -118.869 Base-Backbone interact. energy: -1.925 local terms energy: -131.125335 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -33.787 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -335.547366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.547366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.547366 (E_RNA) where: Base-Base interactions energy: -216.591 where: short stacking energy: -91.414 Base-Backbone interact. energy: 0.282 local terms energy: -119.238399 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -25.758 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -251.297816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.297816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.297816 (E_RNA) where: Base-Base interactions energy: -151.395 where: short stacking energy: -68.022 Base-Backbone interact. energy: -1.171 local terms energy: -98.731693 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -147.279916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.279916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.279916 (E_RNA) where: Base-Base interactions energy: -52.515 where: short stacking energy: -42.748 Base-Backbone interact. energy: -0.419 local terms energy: -94.344997 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -125.817277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.817277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.817277 (E_RNA) where: Base-Base interactions energy: -43.421 where: short stacking energy: -29.271 Base-Backbone interact. energy: 0.552 local terms energy: -82.948433 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: 4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -569.966729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966729 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.041 local terms energy: -164.245298 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -555.290500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.290500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.290500 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.001 local terms energy: -159.096587 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -544.286190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.286190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.286190 (E_RNA) where: Base-Base interactions energy: -393.368 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.087 local terms energy: -151.485412 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.056 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: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -537.852898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852898 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.014 local terms energy: -149.925976 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -446.442567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.442567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.442567 (E_RNA) where: Base-Base interactions energy: -305.659 where: short stacking energy: -113.901 Base-Backbone interact. energy: 0.739 local terms energy: -141.522594 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -416.413464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.413464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.413464 (E_RNA) where: Base-Base interactions energy: -279.229 where: short stacking energy: -103.755 Base-Backbone interact. energy: -0.085 local terms energy: -137.099427 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -313.636760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.636760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.636760 (E_RNA) where: Base-Base interactions energy: -204.572 where: short stacking energy: -83.357 Base-Backbone interact. energy: -0.788 local terms energy: -108.277496 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -270.058905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.058905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.058905 (E_RNA) where: Base-Base interactions energy: -172.928 where: short stacking energy: -72.876 Base-Backbone interact. energy: -0.650 local terms energy: -96.565198 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -142.790460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.790460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.790460 (E_RNA) where: Base-Base interactions energy: -57.596 where: short stacking energy: -49.593 Base-Backbone interact. energy: 0.442 local terms energy: -85.636006 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -1.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -128.266756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.266756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.266756 (E_RNA) where: Base-Base interactions energy: -43.971 where: short stacking energy: -38.234 Base-Backbone interact. energy: -0.723 local terms energy: -83.572475 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -571.387541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.387541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.387541 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.169 local terms energy: -163.305838 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -551.629135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.629135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.629135 (E_RNA) where: Base-Base interactions energy: -392.056 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.004 local terms energy: -159.568730 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -558.677326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677326 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.001 local terms energy: -161.863157 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -538.845928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.845928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.845928 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.391 local terms energy: -151.559037 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -431.791986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.791986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.791986 (E_RNA) where: Base-Base interactions energy: -293.286 where: short stacking energy: -122.535 Base-Backbone interact. energy: -0.205 local terms energy: -139.537255 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -400.170146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.170146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.170146 (E_RNA) where: Base-Base interactions energy: -275.727 where: short stacking energy: -96.088 Base-Backbone interact. energy: 0.614 local terms energy: -125.190567 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -307.766853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.766853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.766853 (E_RNA) where: Base-Base interactions energy: -204.939 where: short stacking energy: -88.211 Base-Backbone interact. energy: 2.578 local terms energy: -106.111807 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -311.886400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.886400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.886400 (E_RNA) where: Base-Base interactions energy: -205.838 where: short stacking energy: -85.212 Base-Backbone interact. energy: -0.526 local terms energy: -105.521695 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -137.337152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.337152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.337152 (E_RNA) where: Base-Base interactions energy: -50.363 where: short stacking energy: -37.083 Base-Backbone interact. energy: 1.918 local terms energy: -88.892158 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -0.606 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: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -207.883755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.883755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.883755 (E_RNA) where: Base-Base interactions energy: -118.999 where: short stacking energy: -51.397 Base-Backbone interact. energy: 2.069 local terms energy: -90.954145 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -4.371 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -566.588350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.588350 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.003 local terms energy: -163.978322 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.175 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: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -556.062204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.062204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.062204 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.003 local terms energy: -151.818973 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.677 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: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -548.741385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.741385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741385 (E_RNA) where: Base-Base interactions energy: -396.683 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.163 local terms energy: -151.932854 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -534.035842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.035842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.035842 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.020 local terms energy: -151.171786 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -45.008 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -433.833498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.833498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.833498 (E_RNA) where: Base-Base interactions energy: -297.661 where: short stacking energy: -118.279 Base-Backbone interact. energy: -0.397 local terms energy: -135.776146 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -418.503112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.503112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.503112 (E_RNA) where: Base-Base interactions energy: -293.153 where: short stacking energy: -97.916 Base-Backbone interact. energy: -0.036 local terms energy: -125.313758 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -301.715986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.715986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.715986 (E_RNA) where: Base-Base interactions energy: -177.306 where: short stacking energy: -82.179 Base-Backbone interact. energy: -0.398 local terms energy: -124.012755 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -279.685893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.685893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.685893 (E_RNA) where: Base-Base interactions energy: -175.778 where: short stacking energy: -76.962 Base-Backbone interact. energy: 0.037 local terms energy: -103.944609 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -180.960187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.960187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.960187 (E_RNA) where: Base-Base interactions energy: -87.693 where: short stacking energy: -46.092 Base-Backbone interact. energy: -0.328 local terms energy: -92.939350 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: 3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -232.432912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.432912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.432912 (E_RNA) where: Base-Base interactions energy: -134.890 where: short stacking energy: -54.549 Base-Backbone interact. energy: -0.720 local terms energy: -96.822776 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -12.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -579.737724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737724 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.016 local terms energy: -167.077369 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.450 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -569.721350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721350 (E_RNA) where: Base-Base interactions energy: -408.905 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.127 local terms energy: -160.689462 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -539.342088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342088 (E_RNA) where: Base-Base interactions energy: -384.257 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.002 local terms energy: -155.083475 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -528.916358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.916358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.916358 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.532 local terms energy: -151.874526 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -417.007254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.007254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.007254 (E_RNA) where: Base-Base interactions energy: -279.615 where: short stacking energy: -107.111 Base-Backbone interact. energy: -1.441 local terms energy: -135.951380 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -29.503 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -408.784141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.784141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.784141 (E_RNA) where: Base-Base interactions energy: -271.864 where: short stacking energy: -106.994 Base-Backbone interact. energy: -0.608 local terms energy: -136.719397 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -317.232346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.232346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.232346 (E_RNA) where: Base-Base interactions energy: -192.690 where: short stacking energy: -88.141 Base-Backbone interact. energy: -0.357 local terms energy: -124.185473 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -21.681 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -258.749026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.749026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.749026 (E_RNA) where: Base-Base interactions energy: -155.009 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.111 local terms energy: -103.629323 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -223.717979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.717979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.717979 (E_RNA) where: Base-Base interactions energy: -135.425 where: short stacking energy: -48.988 Base-Backbone interact. energy: -1.593 local terms energy: -86.699414 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -154.625924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.625924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.625924 (E_RNA) where: Base-Base interactions energy: -68.396 where: short stacking energy: -23.435 Base-Backbone interact. energy: 1.531 local terms energy: -87.760323 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: 9.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -569.055774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.055774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.055774 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.122 local terms energy: -166.107674 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -563.702632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702632 (E_RNA) where: Base-Base interactions energy: -391.657 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.389 local terms energy: -172.383525 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.283 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: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -544.609466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.609466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609466 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.239 local terms energy: -150.801379 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.741 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -533.638465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.638465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638465 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.045 local terms energy: -150.096263 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -43.117 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: 101 Temperature: 1.100000 Total energy: -436.129876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.129876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.129876 (E_RNA) where: Base-Base interactions energy: -317.654 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.088 local terms energy: -119.279910 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -409.763750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.763750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.763750 (E_RNA) where: Base-Base interactions energy: -278.210 where: short stacking energy: -103.845 Base-Backbone interact. energy: 0.169 local terms energy: -132.479304 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -22.352 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: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -314.213480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.213480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.213480 (E_RNA) where: Base-Base interactions energy: -201.501 where: short stacking energy: -78.654 Base-Backbone interact. energy: -0.295 local terms energy: -112.417815 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -280.100291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.100291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.100291 (E_RNA) where: Base-Base interactions energy: -177.487 where: short stacking energy: -78.675 Base-Backbone interact. energy: -0.042 local terms energy: -102.571626 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -19.832 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: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -281.819569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.819569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.819569 (E_RNA) where: Base-Base interactions energy: -176.703 where: short stacking energy: -73.588 Base-Backbone interact. energy: 1.153 local terms energy: -106.270031 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -13.705 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -129.070758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.070758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.070758 (E_RNA) where: Base-Base interactions energy: -42.182 where: short stacking energy: -40.946 Base-Backbone interact. energy: -0.431 local terms energy: -87.604687 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -568.958789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.958789 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.217 local terms energy: -166.854335 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -51.282 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -561.753050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.753050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.753050 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.412 local terms energy: -161.711155 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -544.580892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.580892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.580892 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.002 local terms energy: -154.891659 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -535.316107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.316107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.316107 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.072 local terms energy: -146.675085 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -436.846999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.846999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.846999 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -115.769 Base-Backbone interact. energy: -0.919 local terms energy: -122.109525 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -441.575272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.575272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.575272 (E_RNA) where: Base-Base interactions energy: -313.356 where: short stacking energy: -115.993 Base-Backbone interact. energy: -3.046 local terms energy: -125.341840 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -324.642389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.642389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.642389 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -86.785 Base-Backbone interact. energy: -1.285 local terms energy: -119.172817 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -22.647 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -275.087616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.087616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.087616 (E_RNA) where: Base-Base interactions energy: -175.729 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.934 local terms energy: -98.424480 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -316.225308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.225308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.225308 (E_RNA) where: Base-Base interactions energy: -203.292 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.014 local terms energy: -112.919370 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -135.999346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.999346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.999346 (E_RNA) where: Base-Base interactions energy: -50.737 where: short stacking energy: -27.980 Base-Backbone interact. energy: -0.235 local terms energy: -85.027711 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -568.639538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639538 (E_RNA) where: Base-Base interactions energy: -402.915 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.021 local terms energy: -165.704050 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -569.715353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.715353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715353 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.001 local terms energy: -162.601258 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -51.265 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: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -535.702160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.702160 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.002 local terms energy: -154.655916 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.763 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: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -548.579077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.579077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579077 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.001 local terms energy: -145.326605 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -443.164898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.164898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.164898 (E_RNA) where: Base-Base interactions energy: -309.327 where: short stacking energy: -113.181 Base-Backbone interact. energy: 0.474 local terms energy: -134.986180 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -438.149910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.149910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.149910 (E_RNA) where: Base-Base interactions energy: -305.895 where: short stacking energy: -103.413 Base-Backbone interact. energy: -0.355 local terms energy: -132.158148 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -309.169749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.169749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.169749 (E_RNA) where: Base-Base interactions energy: -206.558 where: short stacking energy: -93.516 Base-Backbone interact. energy: 0.803 local terms energy: -103.414816 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -352.822586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.822586 (E_RNA) where: Base-Base interactions energy: -236.972 where: short stacking energy: -91.398 Base-Backbone interact. energy: 0.169 local terms energy: -116.019389 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -255.780115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.780115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.780115 (E_RNA) where: Base-Base interactions energy: -155.061 where: short stacking energy: -69.747 Base-Backbone interact. energy: -0.193 local terms energy: -100.598639 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -121.358334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.358334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.358334 (E_RNA) where: Base-Base interactions energy: -43.153 where: short stacking energy: -36.126 Base-Backbone interact. energy: -0.197 local terms energy: -80.324216 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -570.595357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595357 (E_RNA) where: Base-Base interactions energy: -397.262 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.002 local terms energy: -173.331581 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -48.317 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -564.645472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645472 (E_RNA) where: Base-Base interactions energy: -397.966 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.001 local terms energy: -166.677921 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.623 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: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -552.678983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.678983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678983 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.413 local terms energy: -150.078870 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -551.626974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.626974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.626974 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.008 local terms energy: -159.298387 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -446.536002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.536002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.536002 (E_RNA) where: Base-Base interactions energy: -315.543 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.345 local terms energy: -130.648798 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -445.295103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.295103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.295103 (E_RNA) where: Base-Base interactions energy: -312.262 where: short stacking energy: -121.676 Base-Backbone interact. energy: -1.560 local terms energy: -131.473132 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -344.762092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.762092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.762092 (E_RNA) where: Base-Base interactions energy: -237.463 where: short stacking energy: -93.774 Base-Backbone interact. energy: 0.378 local terms energy: -107.677270 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -301.783164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.783164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.783164 (E_RNA) where: Base-Base interactions energy: -197.897 where: short stacking energy: -82.416 Base-Backbone interact. energy: 1.491 local terms energy: -105.376969 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -273.763241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.763241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.763241 (E_RNA) where: Base-Base interactions energy: -168.930 where: short stacking energy: -81.012 Base-Backbone interact. energy: -0.641 local terms energy: -104.192513 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -131.885487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.885487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.885487 (E_RNA) where: Base-Base interactions energy: -50.062 where: short stacking energy: -20.190 Base-Backbone interact. energy: 0.448 local terms energy: -82.271131 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -574.434844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.434844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.434844 (E_RNA) where: Base-Base interactions energy: -411.774 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.422 local terms energy: -162.399033 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -569.870239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.870239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.870239 (E_RNA) where: Base-Base interactions energy: -409.333 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.002 local terms energy: -160.534987 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.302 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -550.198567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.198567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.198567 (E_RNA) where: Base-Base interactions energy: -392.205 where: short stacking energy: -158.924 Base-Backbone interact. energy: 0.261 local terms energy: -158.254063 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -553.954477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.954477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954477 (E_RNA) where: Base-Base interactions energy: -390.180 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.045 local terms energy: -163.729421 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -23.703 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -443.749179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.749179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.749179 (E_RNA) where: Base-Base interactions energy: -330.220 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.529 local terms energy: -113.804419 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -418.949206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.949206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.949206 (E_RNA) where: Base-Base interactions energy: -288.594 where: short stacking energy: -107.629 Base-Backbone interact. energy: -0.355 local terms energy: -130.000423 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -352.896540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.896540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.896540 (E_RNA) where: Base-Base interactions energy: -225.393 where: short stacking energy: -97.888 Base-Backbone interact. energy: -0.320 local terms energy: -127.183338 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -302.755332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.755332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.755332 (E_RNA) where: Base-Base interactions energy: -192.739 where: short stacking energy: -91.821 Base-Backbone interact. energy: -0.352 local terms energy: -109.664276 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -258.582061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.582061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.582061 (E_RNA) where: Base-Base interactions energy: -148.417 where: short stacking energy: -67.301 Base-Backbone interact. energy: -2.317 local terms energy: -107.848069 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -171.948282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.948282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.948282 (E_RNA) where: Base-Base interactions energy: -73.594 where: short stacking energy: -35.848 Base-Backbone interact. energy: -0.986 local terms energy: -97.368337 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: 1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -577.629773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.629773 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.002 local terms energy: -163.861801 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -51.703 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: 106 Temperature: 0.950000 Total energy: -560.752960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.752960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.752960 (E_RNA) where: Base-Base interactions energy: -393.367 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.041 local terms energy: -167.345069 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -46.834 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: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -552.691927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.691927 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.006 local terms energy: -161.209496 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -538.594862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.594862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.594862 (E_RNA) where: Base-Base interactions energy: -384.979 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.122 local terms energy: -153.493593 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -455.220842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.220842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.220842 (E_RNA) where: Base-Base interactions energy: -306.905 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.301 local terms energy: -148.014165 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -427.697666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.697666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.697666 (E_RNA) where: Base-Base interactions energy: -301.478 where: short stacking energy: -109.654 Base-Backbone interact. energy: -1.498 local terms energy: -124.721968 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -349.979603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.979603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.979603 (E_RNA) where: Base-Base interactions energy: -223.924 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.564 local terms energy: -125.491631 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -294.715852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.715852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.715852 (E_RNA) where: Base-Base interactions energy: -188.692 where: short stacking energy: -83.495 Base-Backbone interact. energy: -0.004 local terms energy: -108.734681 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -252.032254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.032254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.032254 (E_RNA) where: Base-Base interactions energy: -153.371 where: short stacking energy: -67.674 Base-Backbone interact. energy: -0.020 local terms energy: -98.640934 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -12.191 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -123.704308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.704308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.704308 (E_RNA) where: Base-Base interactions energy: -38.025 where: short stacking energy: -36.426 Base-Backbone interact. energy: 1.237 local terms energy: -86.916318 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -565.337918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337918 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.011 local terms energy: -161.265289 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.440 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -561.215164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.215164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.215164 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.001 local terms energy: -159.181352 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -27.717 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -551.120876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.120876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.120876 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.354 local terms energy: -148.253436 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -552.901593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901593 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.016 local terms energy: -162.301084 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -448.192737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.192737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.192737 (E_RNA) where: Base-Base interactions energy: -315.644 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.424 local terms energy: -132.124750 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -33.244 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: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -428.333452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.333452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.333452 (E_RNA) where: Base-Base interactions energy: -307.425 where: short stacking energy: -104.271 Base-Backbone interact. energy: -1.039 local terms energy: -119.869526 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -359.348297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.348297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.348297 (E_RNA) where: Base-Base interactions energy: -234.548 where: short stacking energy: -102.017 Base-Backbone interact. energy: -0.006 local terms energy: -124.794188 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -32.977 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: 107 Temperature: 1.250000 Total energy: -294.734417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.734417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.734417 (E_RNA) where: Base-Base interactions energy: -193.640 where: short stacking energy: -94.988 Base-Backbone interact. energy: -0.310 local terms energy: -101.173519 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -211.245629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.245629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.245629 (E_RNA) where: Base-Base interactions energy: -125.365 where: short stacking energy: -54.332 Base-Backbone interact. energy: -1.390 local terms energy: -84.490816 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -133.544841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.544841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.544841 (E_RNA) where: Base-Base interactions energy: -64.401 where: short stacking energy: -42.737 Base-Backbone interact. energy: 1.808 local terms energy: -70.951898 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -0.917 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -567.883870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.883870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883870 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.164 local terms energy: -161.647273 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.547 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: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -561.824135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.824135 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.001 local terms energy: -159.858786 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -51.830 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: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -552.770645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.770645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.770645 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.007 local terms energy: -162.163548 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -539.430002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.430002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.430002 (E_RNA) where: Base-Base interactions energy: -390.795 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.118 local terms energy: -148.516249 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -441.133107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.133107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.133107 (E_RNA) where: Base-Base interactions energy: -300.412 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.473 local terms energy: -140.248269 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -34.169 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: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -398.973637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.973637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.973637 (E_RNA) where: Base-Base interactions energy: -285.423 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.158 local terms energy: -113.715437 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -377.873493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.873493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.873493 (E_RNA) where: Base-Base interactions energy: -262.518 where: short stacking energy: -100.080 Base-Backbone interact. energy: 0.084 local terms energy: -115.438846 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -284.069873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.069873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.069873 (E_RNA) where: Base-Base interactions energy: -166.606 where: short stacking energy: -74.460 Base-Backbone interact. energy: -0.367 local terms energy: -117.097257 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -254.353849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.353849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.353849 (E_RNA) where: Base-Base interactions energy: -150.741 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.265 local terms energy: -103.526052 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -130.680104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.680104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.680104 (E_RNA) where: Base-Base interactions energy: -49.942 where: short stacking energy: -24.764 Base-Backbone interact. energy: -1.314 local terms energy: -79.424446 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: 2.341 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -560.997429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.997429 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.002 local terms energy: -166.066218 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -562.469100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.469100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.469100 (E_RNA) where: Base-Base interactions energy: -407.078 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.002 local terms energy: -155.760317 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -544.927654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927654 (E_RNA) where: Base-Base interactions energy: -383.161 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.242 local terms energy: -161.524676 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -555.529388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529388 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.123 local terms energy: -161.345961 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -465.031919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.031919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.031919 (E_RNA) where: Base-Base interactions energy: -318.924 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.290 local terms energy: -147.139247 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -376.539997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.539997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.539997 (E_RNA) where: Base-Base interactions energy: -262.264 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.140 local terms energy: -114.135881 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -376.440174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.440174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.440174 (E_RNA) where: Base-Base interactions energy: -252.910 where: short stacking energy: -105.091 Base-Backbone interact. energy: 1.533 local terms energy: -126.579048 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -260.820964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.820964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.820964 (E_RNA) where: Base-Base interactions energy: -162.707 where: short stacking energy: -71.492 Base-Backbone interact. energy: -0.443 local terms energy: -98.298255 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -264.452023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.452023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.452023 (E_RNA) where: Base-Base interactions energy: -174.744 where: short stacking energy: -78.333 Base-Backbone interact. energy: -0.379 local terms energy: -89.329868 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -139.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.555310 (E_RNA) where: Base-Base interactions energy: -50.350 where: short stacking energy: -39.050 Base-Backbone interact. energy: -2.351 local terms energy: -86.853991 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: 3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -571.008350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008350 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.467 local terms energy: -157.418451 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -25.092 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: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -563.689085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.689085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.689085 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.166 local terms energy: -150.910498 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.474 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -552.836164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836164 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.177 local terms energy: -160.187078 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.055 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: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -539.197974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.197974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.197974 (E_RNA) where: Base-Base interactions energy: -387.403 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.029 local terms energy: -151.765415 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.651 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: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -437.092549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.092549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.092549 (E_RNA) where: Base-Base interactions energy: -303.439 where: short stacking energy: -119.806 Base-Backbone interact. energy: 0.077 local terms energy: -133.730905 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -393.856121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.856121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856121 (E_RNA) where: Base-Base interactions energy: -256.280 where: short stacking energy: -105.325 Base-Backbone interact. energy: -0.499 local terms energy: -137.077804 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -378.180501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.180501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.180501 (E_RNA) where: Base-Base interactions energy: -262.584 where: short stacking energy: -103.965 Base-Backbone interact. energy: -1.058 local terms energy: -114.538484 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -244.710016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.710016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.710016 (E_RNA) where: Base-Base interactions energy: -148.949 where: short stacking energy: -71.193 Base-Backbone interact. energy: 0.829 local terms energy: -96.590303 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -8.529 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: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -264.920873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.920873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.920873 (E_RNA) where: Base-Base interactions energy: -165.709 where: short stacking energy: -83.441 Base-Backbone interact. energy: 1.793 local terms energy: -101.005608 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -18.471 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -187.456578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.456578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.456578 (E_RNA) where: Base-Base interactions energy: -111.505 where: short stacking energy: -60.084 Base-Backbone interact. energy: 1.809 local terms energy: -77.760522 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -574.552787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.552787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552787 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.000 local terms energy: -167.291620 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -556.692896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.692896 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.001 local terms energy: -164.357235 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -554.412982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.412982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.412982 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.002 local terms energy: -158.086267 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.375 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -542.846964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.846964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.846964 (E_RNA) where: Base-Base interactions energy: -383.774 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.002 local terms energy: -159.070868 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -436.967525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.967525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.967525 (E_RNA) where: Base-Base interactions energy: -303.403 where: short stacking energy: -122.187 Base-Backbone interact. energy: -1.323 local terms energy: -132.421411 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -414.393977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.393977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.393977 (E_RNA) where: Base-Base interactions energy: -288.923 where: short stacking energy: -120.664 Base-Backbone interact. energy: -0.654 local terms energy: -124.817176 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -22.016 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: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -369.300205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.300205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.300205 (E_RNA) where: Base-Base interactions energy: -247.456 where: short stacking energy: -99.937 Base-Backbone interact. energy: -0.731 local terms energy: -121.113298 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -27.872 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -260.966925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.966925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.966925 (E_RNA) where: Base-Base interactions energy: -157.309 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.247 local terms energy: -103.411035 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -2.194 tors. eta vs tors. theta energy: -13.343 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -265.202616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.202616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.202616 (E_RNA) where: Base-Base interactions energy: -159.889 where: short stacking energy: -71.818 Base-Backbone interact. energy: -0.371 local terms energy: -104.943209 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -220.584398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.584398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.584398 (E_RNA) where: Base-Base interactions energy: -146.196 where: short stacking energy: -68.591 Base-Backbone interact. energy: -1.068 local terms energy: -73.320614 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -570.877371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877371 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.003 local terms energy: -164.918321 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.139 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -556.158995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.158995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.158995 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.009 local terms energy: -156.135576 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.715 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -554.389807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.389807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.389807 (E_RNA) where: Base-Base interactions energy: -398.451 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.001 local terms energy: -155.938051 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.059 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: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -545.226463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.226463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.226463 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.019 local terms energy: -147.673833 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -449.283752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.283752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.283752 (E_RNA) where: Base-Base interactions energy: -309.299 where: short stacking energy: -125.333 Base-Backbone interact. energy: -1.393 local terms energy: -138.592394 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -425.681945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.681945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.681945 (E_RNA) where: Base-Base interactions energy: -298.256 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.100 local terms energy: -127.326113 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -379.601805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.601805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.601805 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -100.456 Base-Backbone interact. energy: -0.657 local terms energy: -118.017778 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -25.113 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -246.336519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.336519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.336519 (E_RNA) where: Base-Base interactions energy: -150.069 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.566 local terms energy: -95.701291 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -280.881384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.881384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.881384 (E_RNA) where: Base-Base interactions energy: -170.672 where: short stacking energy: -67.657 Base-Backbone interact. energy: -0.455 local terms energy: -109.754007 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -13.961 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -221.206169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.206169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.206169 (E_RNA) where: Base-Base interactions energy: -132.785 where: short stacking energy: -57.632 Base-Backbone interact. energy: 2.258 local terms energy: -90.678844 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -8.779 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: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -578.256634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.256634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.256634 (E_RNA) where: Base-Base interactions energy: -404.791 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.007 local terms energy: -173.459458 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -558.143438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.143438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.143438 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.004 local terms energy: -161.071539 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -548.069319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.069319 (E_RNA) where: Base-Base interactions energy: -396.263 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.276 local terms energy: -151.531209 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.088 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: 113 Temperature: 1.050000 Total energy: -543.288844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.288844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.288844 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -154.309 Base-Backbone interact. energy: 1.268 local terms energy: -151.018409 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -434.288765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.288765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.288765 (E_RNA) where: Base-Base interactions energy: -306.606 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.557 local terms energy: -127.125599 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -395.569654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.569654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.569654 (E_RNA) where: Base-Base interactions energy: -270.410 where: short stacking energy: -109.296 Base-Backbone interact. energy: -0.905 local terms energy: -124.254811 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -387.845432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.845432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.845432 (E_RNA) where: Base-Base interactions energy: -269.501 where: short stacking energy: -99.799 Base-Backbone interact. energy: -0.020 local terms energy: -118.324118 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -277.821300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.821300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.821300 (E_RNA) where: Base-Base interactions energy: -195.035 where: short stacking energy: -78.797 Base-Backbone interact. energy: 0.400 local terms energy: -83.186603 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -270.051499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.051499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.051499 (E_RNA) where: Base-Base interactions energy: -157.659 where: short stacking energy: -60.864 Base-Backbone interact. energy: -0.170 local terms energy: -112.222529 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -7.626 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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -238.022314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.022314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.022314 (E_RNA) where: Base-Base interactions energy: -145.144 where: short stacking energy: -69.192 Base-Backbone interact. energy: 0.581 local terms energy: -93.459866 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -589.107654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.107654 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.001 local terms energy: -173.031488 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.037 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: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -575.638091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.638091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.638091 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.003 local terms energy: -164.405068 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -554.204433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.204433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.204433 (E_RNA) where: Base-Base interactions energy: -388.052 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.054 local terms energy: -166.144073 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -538.767055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.767055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.767055 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.006 local terms energy: -140.969610 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.568 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: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -422.887733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.887733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.887733 (E_RNA) where: Base-Base interactions energy: -292.071 where: short stacking energy: -112.179 Base-Backbone interact. energy: 1.274 local terms energy: -132.090689 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -403.361000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.361000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.361000 (E_RNA) where: Base-Base interactions energy: -284.946 where: short stacking energy: -115.252 Base-Backbone interact. energy: 0.893 local terms energy: -119.307482 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -35.544 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -417.815381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.815381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.815381 (E_RNA) where: Base-Base interactions energy: -298.597 where: short stacking energy: -107.727 Base-Backbone interact. energy: 2.740 local terms energy: -121.958547 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -25.436 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -268.392981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.392981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.392981 (E_RNA) where: Base-Base interactions energy: -165.277 where: short stacking energy: -81.296 Base-Backbone interact. energy: 0.969 local terms energy: -104.085470 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -256.477440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.477440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.477440 (E_RNA) where: Base-Base interactions energy: -163.733 where: short stacking energy: -70.649 Base-Backbone interact. energy: -0.842 local terms energy: -91.903193 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -224.562185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.562185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.562185 (E_RNA) where: Base-Base interactions energy: -127.979 where: short stacking energy: -51.350 Base-Backbone interact. energy: -0.509 local terms energy: -97.157673 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -578.243449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.243449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243449 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.001 local terms energy: -169.374290 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -28.556 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: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -555.813360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.813360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813360 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.002 local terms energy: -154.976575 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -26.640 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -549.861600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.861600 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -157.886 Base-Backbone interact. energy: 0.896 local terms energy: -152.241270 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.485 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: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -543.873301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.873301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873301 (E_RNA) where: Base-Base interactions energy: -398.720 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.594 local terms energy: -144.559372 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -442.684618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.684618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.684618 (E_RNA) where: Base-Base interactions energy: -305.756 where: short stacking energy: -121.072 Base-Backbone interact. energy: -0.874 local terms energy: -136.055383 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -403.769944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.769944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.769944 (E_RNA) where: Base-Base interactions energy: -270.079 where: short stacking energy: -112.565 Base-Backbone interact. energy: -0.777 local terms energy: -132.913190 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -403.315793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.315793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.315793 (E_RNA) where: Base-Base interactions energy: -275.381 where: short stacking energy: -93.537 Base-Backbone interact. energy: 1.114 local terms energy: -129.048489 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -254.153496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.153496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.153496 (E_RNA) where: Base-Base interactions energy: -154.586 where: short stacking energy: -69.243 Base-Backbone interact. energy: -0.491 local terms energy: -99.381874 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -269.408978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.408978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.408978 (E_RNA) where: Base-Base interactions energy: -174.558 where: short stacking energy: -75.110 Base-Backbone interact. energy: 1.162 local terms energy: -96.013206 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -229.661485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.661485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.661485 (E_RNA) where: Base-Base interactions energy: -146.390 where: short stacking energy: -66.708 Base-Backbone interact. energy: 0.347 local terms energy: -83.618632 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -563.016766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.016766 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.298 local terms energy: -159.011775 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -535.701321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.701321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.701321 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.059 local terms energy: -151.180637 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -553.361309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.361309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361309 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.164 local terms energy: -158.666929 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -537.176908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.176908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.176908 (E_RNA) where: Base-Base interactions energy: -388.626 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.003 local terms energy: -148.548352 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -20.776 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -432.199975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.199975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.199975 (E_RNA) where: Base-Base interactions energy: -305.887 where: short stacking energy: -117.109 Base-Backbone interact. energy: -0.575 local terms energy: -125.738293 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -408.915735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.915735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.915735 (E_RNA) where: Base-Base interactions energy: -269.711 where: short stacking energy: -106.140 Base-Backbone interact. energy: -0.432 local terms energy: -138.771998 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -30.042 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: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -400.055582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.055582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.055582 (E_RNA) where: Base-Base interactions energy: -279.682 where: short stacking energy: -98.757 Base-Backbone interact. energy: 0.753 local terms energy: -121.127351 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -247.747658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.747658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.747658 (E_RNA) where: Base-Base interactions energy: -158.652 where: short stacking energy: -57.287 Base-Backbone interact. energy: -0.735 local terms energy: -88.361282 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -276.421225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.421225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.421225 (E_RNA) where: Base-Base interactions energy: -176.506 where: short stacking energy: -66.699 Base-Backbone interact. energy: -1.081 local terms energy: -98.834186 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -232.485752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.485752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.485752 (E_RNA) where: Base-Base interactions energy: -137.630 where: short stacking energy: -65.170 Base-Backbone interact. energy: -0.514 local terms energy: -94.341751 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -559.354660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354660 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.101 local terms energy: -157.574771 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -18.268 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -566.663859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663859 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.014 local terms energy: -160.280173 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -534.917632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.917632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917632 (E_RNA) where: Base-Base interactions energy: -378.296 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.017 local terms energy: -156.604682 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -49.858 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -557.165371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.165371 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.001 local terms energy: -166.235725 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -436.080312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.080312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.080312 (E_RNA) where: Base-Base interactions energy: -303.150 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.503 local terms energy: -132.427567 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -29.266 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -430.284988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.284988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.284988 (E_RNA) where: Base-Base interactions energy: -296.358 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.474 local terms energy: -133.452849 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -444.911125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.911125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.911125 (E_RNA) where: Base-Base interactions energy: -310.810 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.017 local terms energy: -134.084782 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -36.728 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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -301.046959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.046959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.046959 (E_RNA) where: Base-Base interactions energy: -196.877 where: short stacking energy: -84.347 Base-Backbone interact. energy: 0.411 local terms energy: -104.580697 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -17.648 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: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -251.182628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.182628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.182628 (E_RNA) where: Base-Base interactions energy: -157.088 where: short stacking energy: -61.273 Base-Backbone interact. energy: -0.026 local terms energy: -94.068934 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -194.262963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.262963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.262963 (E_RNA) where: Base-Base interactions energy: -106.870 where: short stacking energy: -51.898 Base-Backbone interact. energy: -0.111 local terms energy: -88.363133 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -568.033101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.033101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033101 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.052 local terms energy: -160.382966 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -560.249635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.249635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.249635 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.001 local terms energy: -161.044052 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -562.621584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621584 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.033 local terms energy: -162.636082 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.548 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: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -536.726052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.726052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.726052 (E_RNA) where: Base-Base interactions energy: -379.643 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.082 local terms energy: -157.000900 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -431.610908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.610908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.610908 (E_RNA) where: Base-Base interactions energy: -308.190 where: short stacking energy: -114.805 Base-Backbone interact. energy: 0.978 local terms energy: -124.538814 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -433.913332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.913332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.913332 (E_RNA) where: Base-Base interactions energy: -294.403 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.256 local terms energy: -139.254123 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -35.164 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: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -421.070368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.070368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.070368 (E_RNA) where: Base-Base interactions energy: -295.610 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.697 local terms energy: -124.763437 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -298.241555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.241555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.241555 (E_RNA) where: Base-Base interactions energy: -195.899 where: short stacking energy: -82.948 Base-Backbone interact. energy: -0.231 local terms energy: -102.112097 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -238.459312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.459312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.459312 (E_RNA) where: Base-Base interactions energy: -151.044 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.243 local terms energy: -87.172887 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -228.511756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.511756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.511756 (E_RNA) where: Base-Base interactions energy: -132.374 where: short stacking energy: -61.718 Base-Backbone interact. energy: -0.885 local terms energy: -96.370991 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -564.811541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.811541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.811541 (E_RNA) where: Base-Base interactions energy: -406.374 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.001 local terms energy: -158.969228 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -561.798414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.798414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798414 (E_RNA) where: Base-Base interactions energy: -401.344 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.000 local terms energy: -160.453692 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -553.044685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.044685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044685 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.022 local terms energy: -152.613121 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -21.717 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -541.738543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.738543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.738543 (E_RNA) where: Base-Base interactions energy: -392.017 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.010 local terms energy: -149.711607 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -443.020180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.020180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.020180 (E_RNA) where: Base-Base interactions energy: -306.899 where: short stacking energy: -113.526 Base-Backbone interact. energy: 1.034 local terms energy: -137.155184 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -30.874 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: 119 Temperature: 1.150000 Total energy: -467.083631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.083631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.083631 (E_RNA) where: Base-Base interactions energy: -332.575 where: short stacking energy: -131.358 Base-Backbone interact. energy: -0.161 local terms energy: -134.347776 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -402.370836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.370836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.370836 (E_RNA) where: Base-Base interactions energy: -281.938 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.960 local terms energy: -119.473051 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -319.505839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.505839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.505839 (E_RNA) where: Base-Base interactions energy: -204.822 where: short stacking energy: -72.117 Base-Backbone interact. energy: -0.197 local terms energy: -114.486798 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -244.926613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.926613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.926613 (E_RNA) where: Base-Base interactions energy: -154.914 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.262 local terms energy: -89.751025 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -232.467690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.467690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.467690 (E_RNA) where: Base-Base interactions energy: -138.476 where: short stacking energy: -73.541 Base-Backbone interact. energy: 1.630 local terms energy: -95.621358 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -9.226 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: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -557.838298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.838298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.838298 (E_RNA) where: Base-Base interactions energy: -398.548 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.047 local terms energy: -159.243126 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -46.337 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -563.143475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.143475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143475 (E_RNA) where: Base-Base interactions energy: -399.355 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.000 local terms energy: -163.788328 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -28.440 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -552.294510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.294510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.294510 (E_RNA) where: Base-Base interactions energy: -395.603 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.011 local terms energy: -156.680657 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -540.126588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.126588 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -142.545 Base-Backbone interact. energy: -1.129 local terms energy: -153.129034 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -483.353447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.353447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.353447 (E_RNA) where: Base-Base interactions energy: -336.519 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.117 local terms energy: -146.717626 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -454.653334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.653334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.653334 (E_RNA) where: Base-Base interactions energy: -330.307 where: short stacking energy: -122.186 Base-Backbone interact. energy: 0.066 local terms energy: -124.412672 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -377.455183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.455183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.455183 (E_RNA) where: Base-Base interactions energy: -254.170 where: short stacking energy: -101.128 Base-Backbone interact. energy: 0.447 local terms energy: -123.732214 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -18.376 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -402.600873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.600873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.600873 (E_RNA) where: Base-Base interactions energy: -286.557 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.032 local terms energy: -116.011911 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -30.500 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -255.331556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.331556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.331556 (E_RNA) where: Base-Base interactions energy: -146.910 where: short stacking energy: -65.891 Base-Backbone interact. energy: 0.000 local terms energy: -108.422066 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -240.508147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.508147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.508147 (E_RNA) where: Base-Base interactions energy: -134.163 where: short stacking energy: -55.265 Base-Backbone interact. energy: -1.233 local terms energy: -105.111889 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -565.682587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.682587 (E_RNA) where: Base-Base interactions energy: -397.696 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.002 local terms energy: -167.984825 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -25.119 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -563.753160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.753160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753160 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.618 local terms energy: -166.573462 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -543.399546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.399546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.399546 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.014 local terms energy: -155.649913 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -534.782739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.782739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.782739 (E_RNA) where: Base-Base interactions energy: -392.269 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.005 local terms energy: -142.997322 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -480.516101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.516101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.516101 (E_RNA) where: Base-Base interactions energy: -334.511 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.313 local terms energy: -145.692382 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -438.208710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.208710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.208710 (E_RNA) where: Base-Base interactions energy: -306.681 where: short stacking energy: -117.968 Base-Backbone interact. energy: 0.049 local terms energy: -131.732520 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -367.059807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.059807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.059807 (E_RNA) where: Base-Base interactions energy: -238.757 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.861 local terms energy: -127.440959 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -405.404717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.404717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.404717 (E_RNA) where: Base-Base interactions energy: -296.051 where: short stacking energy: -114.298 Base-Backbone interact. energy: -0.882 local terms energy: -108.471320 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -246.800764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.800764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.800764 (E_RNA) where: Base-Base interactions energy: -151.319 where: short stacking energy: -80.780 Base-Backbone interact. energy: 0.475 local terms energy: -95.956460 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -242.288807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.288807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.288807 (E_RNA) where: Base-Base interactions energy: -148.690 where: short stacking energy: -62.140 Base-Backbone interact. energy: -0.503 local terms energy: -93.095007 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -573.227364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.227364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.227364 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.234 local terms energy: -159.682862 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -564.199979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.199979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.199979 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.137 local terms energy: -165.448261 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -24.618 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -553.338766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.338766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.338766 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.008 local terms energy: -159.049446 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.216 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: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -548.984119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984119 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.092 local terms energy: -164.221002 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.007 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -523.423622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.423622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.423622 (E_RNA) where: Base-Base interactions energy: -379.477 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.001 local terms energy: -143.945327 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -425.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.618143 (E_RNA) where: Base-Base interactions energy: -289.286 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.888 local terms energy: -135.443251 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -409.819160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.819160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.819160 (E_RNA) where: Base-Base interactions energy: -288.672 where: short stacking energy: -109.623 Base-Backbone interact. energy: -0.133 local terms energy: -121.013403 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.770 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: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -363.803619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.803619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.803619 (E_RNA) where: Base-Base interactions energy: -256.565 where: short stacking energy: -97.366 Base-Backbone interact. energy: -0.718 local terms energy: -106.520798 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -256.991510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.991510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.991510 (E_RNA) where: Base-Base interactions energy: -162.200 where: short stacking energy: -89.451 Base-Backbone interact. energy: -1.247 local terms energy: -93.544443 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -268.639758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.639758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.639758 (E_RNA) where: Base-Base interactions energy: -173.534 where: short stacking energy: -66.572 Base-Backbone interact. energy: 0.289 local terms energy: -95.394608 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -566.254706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.254706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.254706 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.001 local terms energy: -160.656805 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -558.019542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.019542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.019542 (E_RNA) where: Base-Base interactions energy: -398.718 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.002 local terms energy: -159.345181 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -24.529 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: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -558.878545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.878545 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.590 local terms energy: -158.784944 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -52.328 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -540.670960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.670960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.670960 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.110 local terms energy: -154.749438 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -539.199154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.199154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.199154 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.128 local terms energy: -150.640991 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -432.174543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.174543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.174543 (E_RNA) where: Base-Base interactions energy: -292.578 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.300 local terms energy: -139.296098 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -31.539 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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -395.086595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.086595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.086595 (E_RNA) where: Base-Base interactions energy: -290.556 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.171 local terms energy: -104.359480 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -255.346767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.346767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.346767 (E_RNA) where: Base-Base interactions energy: -156.249 where: short stacking energy: -74.537 Base-Backbone interact. energy: 0.002 local terms energy: -99.099580 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -226.433125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.433125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.433125 (E_RNA) where: Base-Base interactions energy: -146.250 where: short stacking energy: -60.596 Base-Backbone interact. energy: 1.873 local terms energy: -82.837961 where: bonds (distance) C4'-P energy: -9.256 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -238.384448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.384448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.384448 (E_RNA) where: Base-Base interactions energy: -145.850 where: short stacking energy: -56.221 Base-Backbone interact. energy: -0.357 local terms energy: -92.177689 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -565.952243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952243 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.019 local terms energy: -167.355866 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -27.494 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: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -550.794952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.794952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.794952 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.039 local terms energy: -157.129330 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -545.245703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.245703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.245703 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.005 local terms energy: -164.542761 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -559.141808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141808 (E_RNA) where: Base-Base interactions energy: -402.968 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.001 local terms energy: -156.172740 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -536.608308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.608308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.608308 (E_RNA) where: Base-Base interactions energy: -378.804 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.156 local terms energy: -157.648166 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -425.552750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.552750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.552750 (E_RNA) where: Base-Base interactions energy: -292.781 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.500 local terms energy: -132.271264 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -397.267067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.267067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.267067 (E_RNA) where: Base-Base interactions energy: -283.767 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.373 local terms energy: -113.127041 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -258.223850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.223850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.223850 (E_RNA) where: Base-Base interactions energy: -161.120 where: short stacking energy: -65.064 Base-Backbone interact. energy: -1.657 local terms energy: -95.447189 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -6.839 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: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -289.544885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.544885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.544885 (E_RNA) where: Base-Base interactions energy: -175.991 where: short stacking energy: -78.637 Base-Backbone interact. energy: 0.171 local terms energy: -114.604648 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -221.012989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.012989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.012989 (E_RNA) where: Base-Base interactions energy: -139.162 where: short stacking energy: -64.508 Base-Backbone interact. energy: -0.655 local terms energy: -81.196425 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: 1.406 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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -569.920354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920354 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -159.791 Base-Backbone interact. energy: 1.036 local terms energy: -160.204492 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -541.713304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.713304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713304 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.007 local terms energy: -153.994182 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.831 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -537.664382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.664382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.664382 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.011 local terms energy: -148.490828 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -550.754139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754139 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.211 local terms energy: -157.279949 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -537.150556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.150556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.150556 (E_RNA) where: Base-Base interactions energy: -381.320 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.004 local terms energy: -155.825979 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -426.285401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.285401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.285401 (E_RNA) where: Base-Base interactions energy: -290.641 where: short stacking energy: -115.862 Base-Backbone interact. energy: -0.687 local terms energy: -134.956983 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -387.852383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.852383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.852383 (E_RNA) where: Base-Base interactions energy: -267.201 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.103 local terms energy: -120.872317 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -298.371723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.371723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.371723 (E_RNA) where: Base-Base interactions energy: -188.201 where: short stacking energy: -88.472 Base-Backbone interact. energy: -0.431 local terms energy: -109.739061 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -24.864 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -246.091822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.091822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.091822 (E_RNA) where: Base-Base interactions energy: -143.099 where: short stacking energy: -62.615 Base-Backbone interact. energy: -0.438 local terms energy: -102.660173 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -239.158442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.158442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.158442 (E_RNA) where: Base-Base interactions energy: -138.267 where: short stacking energy: -64.266 Base-Backbone interact. energy: 0.930 local terms energy: -101.820936 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -12.098 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: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -550.557937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.557937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.557937 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.017 local terms energy: -154.291528 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.060 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: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -557.587349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.587349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587349 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.038 local terms energy: -161.976154 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -545.025751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.025751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.025751 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.004 local terms energy: -153.979022 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -543.050484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.050484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.050484 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.242 local terms energy: -148.265611 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -535.508305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.508305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.508305 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.642 local terms energy: -156.527419 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -43.680 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: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -424.415470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.415470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.415470 (E_RNA) where: Base-Base interactions energy: -293.628 where: short stacking energy: -114.242 Base-Backbone interact. energy: -0.237 local terms energy: -130.551114 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -393.935924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.935924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.935924 (E_RNA) where: Base-Base interactions energy: -274.145 where: short stacking energy: -100.175 Base-Backbone interact. energy: 0.688 local terms energy: -120.478774 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -26.142 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: 126 Temperature: 1.250000 Total energy: -311.230120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.230120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.230120 (E_RNA) where: Base-Base interactions energy: -209.055 where: short stacking energy: -89.345 Base-Backbone interact. energy: 0.446 local terms energy: -102.621180 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -267.583661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.583661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.583661 (E_RNA) where: Base-Base interactions energy: -165.765 where: short stacking energy: -85.818 Base-Backbone interact. energy: -0.771 local terms energy: -101.047547 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -255.492000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.492000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.492000 (E_RNA) where: Base-Base interactions energy: -165.647 where: short stacking energy: -63.739 Base-Backbone interact. energy: -0.506 local terms energy: -89.339645 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -12.396 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: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -563.986820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.986820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986820 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.001 local terms energy: -165.482611 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -567.549168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.549168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549168 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.001 local terms energy: -157.352815 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -26.857 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: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -545.663517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.663517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.663517 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.010 local terms energy: -152.574487 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -21.146 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: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -555.910245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.910245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910245 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.001 local terms energy: -155.299930 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -530.845857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845857 (E_RNA) where: Base-Base interactions energy: -387.859 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.061 local terms energy: -142.925641 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -42.037 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -439.170607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.170607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.170607 (E_RNA) where: Base-Base interactions energy: -307.756 where: short stacking energy: -117.410 Base-Backbone interact. energy: -0.188 local terms energy: -131.226636 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -410.610230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.610230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.610230 (E_RNA) where: Base-Base interactions energy: -284.345 where: short stacking energy: -118.816 Base-Backbone interact. energy: -0.516 local terms energy: -125.749245 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -318.567085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.567085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.567085 (E_RNA) where: Base-Base interactions energy: -204.786 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.159 local terms energy: -113.621573 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -17.949 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -261.416174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.416174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.416174 (E_RNA) where: Base-Base interactions energy: -148.103 where: short stacking energy: -64.893 Base-Backbone interact. energy: 0.459 local terms energy: -113.772053 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -15.697 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: 127 Temperature: 1.350000 Total energy: -263.875869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.875869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.875869 (E_RNA) where: Base-Base interactions energy: -161.159 where: short stacking energy: -64.625 Base-Backbone interact. energy: 0.219 local terms energy: -103.014471 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -572.306614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.306614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.306614 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.001 local terms energy: -158.726914 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -560.129088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.129088 (E_RNA) where: Base-Base interactions energy: -399.794 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.002 local terms energy: -160.332543 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.372 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -550.797504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.797504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797504 (E_RNA) where: Base-Base interactions energy: -398.727 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.164 local terms energy: -151.907164 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.993 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -543.801721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.801721 (E_RNA) where: Base-Base interactions energy: -387.515 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.473 local terms energy: -155.814106 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -50.548 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: 128 Temperature: 1.100000 Total energy: -529.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.549878 (E_RNA) where: Base-Base interactions energy: -376.008 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.026 local terms energy: -153.515524 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -429.583299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.583299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.583299 (E_RNA) where: Base-Base interactions energy: -294.256 where: short stacking energy: -111.589 Base-Backbone interact. energy: -0.406 local terms energy: -134.921584 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -410.810872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.810872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.810872 (E_RNA) where: Base-Base interactions energy: -273.127 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.416 local terms energy: -137.267818 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -298.662288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.662288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.662288 (E_RNA) where: Base-Base interactions energy: -191.232 where: short stacking energy: -83.889 Base-Backbone interact. energy: -1.935 local terms energy: -105.494637 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -308.555011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.555011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.555011 (E_RNA) where: Base-Base interactions energy: -203.965 where: short stacking energy: -83.517 Base-Backbone interact. energy: 0.380 local terms energy: -104.969979 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -252.322020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.322020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.322020 (E_RNA) where: Base-Base interactions energy: -161.953 where: short stacking energy: -67.099 Base-Backbone interact. energy: -1.106 local terms energy: -89.263597 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -9.277 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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -570.093015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.093015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.093015 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.002 local terms energy: -156.571226 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -558.277820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.277820 (E_RNA) where: Base-Base interactions energy: -391.528 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.002 local terms energy: -166.748659 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -26.111 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: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -550.550368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550368 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.002 local terms energy: -154.838859 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -555.989706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.989706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989706 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.003 local terms energy: -154.628353 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -546.406555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.406555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.406555 (E_RNA) where: Base-Base interactions energy: -382.024 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.122 local terms energy: -164.937302 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -404.331632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.331632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.331632 (E_RNA) where: Base-Base interactions energy: -284.237 where: short stacking energy: -104.270 Base-Backbone interact. energy: 0.050 local terms energy: -120.144802 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -413.741807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.741807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.741807 (E_RNA) where: Base-Base interactions energy: -280.762 where: short stacking energy: -111.918 Base-Backbone interact. energy: -0.205 local terms energy: -132.775243 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -325.047226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.047226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.047226 (E_RNA) where: Base-Base interactions energy: -228.013 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.535 local terms energy: -96.499226 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -296.040621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.040621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.040621 (E_RNA) where: Base-Base interactions energy: -199.783 where: short stacking energy: -85.978 Base-Backbone interact. energy: -0.113 local terms energy: -96.144499 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -244.168849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.168849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.168849 (E_RNA) where: Base-Base interactions energy: -140.135 where: short stacking energy: -57.881 Base-Backbone interact. energy: -0.530 local terms energy: -103.503964 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -565.677953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677953 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.501 local terms energy: -166.993338 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -46.550 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: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -574.060940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060940 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.000 local terms energy: -172.797620 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.237 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -552.102765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.102765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.102765 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.183 local terms energy: -166.525847 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -27.426 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: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -554.593531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.593531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.593531 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.003 local terms energy: -153.946142 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -532.327873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.327873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.327873 (E_RNA) where: Base-Base interactions energy: -391.279 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.097 local terms energy: -140.951884 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -417.080507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.080507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.080507 (E_RNA) where: Base-Base interactions energy: -279.437 where: short stacking energy: -116.398 Base-Backbone interact. energy: -0.494 local terms energy: -137.149768 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -404.368705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.368705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.368705 (E_RNA) where: Base-Base interactions energy: -280.977 where: short stacking energy: -105.616 Base-Backbone interact. energy: -0.186 local terms energy: -123.205221 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -274.571427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.571427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.571427 (E_RNA) where: Base-Base interactions energy: -184.751 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.596 local terms energy: -89.224821 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -327.154147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.154147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.154147 (E_RNA) where: Base-Base interactions energy: -221.818 where: short stacking energy: -87.884 Base-Backbone interact. energy: -0.940 local terms energy: -104.395352 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -268.369156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.369156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.369156 (E_RNA) where: Base-Base interactions energy: -164.699 where: short stacking energy: -70.282 Base-Backbone interact. energy: -1.165 local terms energy: -102.505342 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -567.432743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.432743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.432743 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.102 local terms energy: -161.578096 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -569.877058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.877058 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.003 local terms energy: -169.807398 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -547.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.699994 (E_RNA) where: Base-Base interactions energy: -392.396 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.002 local terms energy: -155.302208 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.725 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: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -550.696005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.696005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696005 (E_RNA) where: Base-Base interactions energy: -396.159 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.000 local terms energy: -154.536548 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -47.362 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -529.911869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911869 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -146.994 Base-Backbone interact. energy: 0.247 local terms energy: -154.775046 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -412.519020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.519020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.519020 (E_RNA) where: Base-Base interactions energy: -284.509 where: short stacking energy: -114.534 Base-Backbone interact. energy: -0.437 local terms energy: -127.573590 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -361.771059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.771059 (E_RNA) where: Base-Base interactions energy: -244.748 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.157 local terms energy: -116.866000 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -346.341815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.341815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.341815 (E_RNA) where: Base-Base interactions energy: -221.999 where: short stacking energy: -97.793 Base-Backbone interact. energy: -0.776 local terms energy: -123.566410 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -251.707347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.707347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.707347 (E_RNA) where: Base-Base interactions energy: -157.633 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.169 local terms energy: -93.904599 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -262.838420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.838420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.838420 (E_RNA) where: Base-Base interactions energy: -175.155 where: short stacking energy: -67.539 Base-Backbone interact. energy: -0.347 local terms energy: -87.990967 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -573.241402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.241402 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.003 local terms energy: -162.743117 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -559.905420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905420 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.042 local terms energy: -164.381662 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -553.618132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.618132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618132 (E_RNA) where: Base-Base interactions energy: -395.448 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.237 local terms energy: -157.933330 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -536.688936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.688936 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.114 local terms energy: -145.106256 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.340 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -527.446949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.446949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.446949 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.003 local terms energy: -151.361799 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.041 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: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -403.383652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.383652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.383652 (E_RNA) where: Base-Base interactions energy: -279.527 where: short stacking energy: -109.095 Base-Backbone interact. energy: -0.120 local terms energy: -123.736849 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -343.630295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.630295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.630295 (E_RNA) where: Base-Base interactions energy: -218.606 where: short stacking energy: -102.381 Base-Backbone interact. energy: -0.193 local terms energy: -124.831232 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -355.274142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.274142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.274142 (E_RNA) where: Base-Base interactions energy: -242.778 where: short stacking energy: -96.860 Base-Backbone interact. energy: -0.371 local terms energy: -112.125448 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -251.291688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.291688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.291688 (E_RNA) where: Base-Base interactions energy: -155.725 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.878 local terms energy: -94.688213 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -263.392036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.392036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.392036 (E_RNA) where: Base-Base interactions energy: -169.892 where: short stacking energy: -66.119 Base-Backbone interact. energy: 1.850 local terms energy: -95.350073 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -570.259798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.259798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259798 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.001 local terms energy: -164.450719 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -561.914693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.914693 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.006 local terms energy: -161.082707 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -554.561733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.561733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.561733 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.096 local terms energy: -153.347803 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -537.379317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.379317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.379317 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.242 local terms energy: -150.358304 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -538.123966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.123966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.123966 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.001 local terms energy: -158.872050 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.144 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: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -387.297022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.297022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297022 (E_RNA) where: Base-Base interactions energy: -267.226 where: short stacking energy: -100.775 Base-Backbone interact. energy: -0.391 local terms energy: -119.679995 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -324.217507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.217507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.217507 (E_RNA) where: Base-Base interactions energy: -203.847 where: short stacking energy: -82.399 Base-Backbone interact. energy: -0.518 local terms energy: -119.852484 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -18.916 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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -345.258836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.258836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.258836 (E_RNA) where: Base-Base interactions energy: -226.942 where: short stacking energy: -86.266 Base-Backbone interact. energy: 1.115 local terms energy: -119.431641 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -248.951232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.951232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.951232 (E_RNA) where: Base-Base interactions energy: -156.981 where: short stacking energy: -69.966 Base-Backbone interact. energy: -1.378 local terms energy: -90.591721 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -13.995 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: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -240.807436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.807436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.807436 (E_RNA) where: Base-Base interactions energy: -150.911 where: short stacking energy: -62.257 Base-Backbone interact. energy: -0.254 local terms energy: -89.641943 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -569.672595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.672595 (E_RNA) where: Base-Base interactions energy: -404.312 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.460 local terms energy: -164.900249 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -553.373722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.373722 (E_RNA) where: Base-Base interactions energy: -391.976 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.289 local terms energy: -161.109095 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -545.937069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.937069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.937069 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.010 local terms energy: -156.903787 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -533.302353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.302353 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.168 local terms energy: -142.631445 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -545.678229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.678229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678229 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.786 local terms energy: -154.993764 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -401.719216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.719216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.719216 (E_RNA) where: Base-Base interactions energy: -266.863 where: short stacking energy: -101.099 Base-Backbone interact. energy: 0.139 local terms energy: -134.995745 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -374.618478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.618478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.618478 (E_RNA) where: Base-Base interactions energy: -255.526 where: short stacking energy: -112.595 Base-Backbone interact. energy: 2.061 local terms energy: -121.152938 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -22.395 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -315.172579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.172579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.172579 (E_RNA) where: Base-Base interactions energy: -202.064 where: short stacking energy: -84.748 Base-Backbone interact. energy: -0.502 local terms energy: -112.607387 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -253.973914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.973914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.973914 (E_RNA) where: Base-Base interactions energy: -152.558 where: short stacking energy: -71.378 Base-Backbone interact. energy: -0.077 local terms energy: -101.339154 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -14.178 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -228.005072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.005072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.005072 (E_RNA) where: Base-Base interactions energy: -150.501 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.382 local terms energy: -77.122031 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -572.510942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.510942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510942 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.002 local terms energy: -156.162042 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -556.208037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.208037 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.002 local terms energy: -159.996999 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -559.232287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.232287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.232287 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.160 local terms energy: -148.162193 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -546.616299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616299 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.018 local terms energy: -156.384165 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.328 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -549.000372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000372 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.001 local terms energy: -155.139787 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.857 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: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -412.300064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.300064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.300064 (E_RNA) where: Base-Base interactions energy: -288.737 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.385 local terms energy: -123.178138 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -25.357 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -348.792143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.792143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.792143 (E_RNA) where: Base-Base interactions energy: -239.554 where: short stacking energy: -100.800 Base-Backbone interact. energy: -1.410 local terms energy: -107.828188 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -311.801792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.801792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.801792 (E_RNA) where: Base-Base interactions energy: -200.656 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.201 local terms energy: -110.945078 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -271.031705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.031705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.031705 (E_RNA) where: Base-Base interactions energy: -173.317 where: short stacking energy: -61.120 Base-Backbone interact. energy: -2.487 local terms energy: -95.227854 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -224.399363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.399363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.399363 (E_RNA) where: Base-Base interactions energy: -135.598 where: short stacking energy: -55.352 Base-Backbone interact. energy: 0.524 local terms energy: -89.324615 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -563.763666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763666 (E_RNA) where: Base-Base interactions energy: -399.819 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.015 local terms energy: -163.929284 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.445 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: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -554.602495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.602495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602495 (E_RNA) where: Base-Base interactions energy: -400.478 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.006 local terms energy: -154.118524 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -552.512101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.512101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.512101 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.162 local terms energy: -158.442933 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -542.211259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.211259 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.002 local terms energy: -148.919987 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -535.117959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.117959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.117959 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -149.600 Base-Backbone interact. energy: 0.207 local terms energy: -144.080602 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.961 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: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -427.504062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.504062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.504062 (E_RNA) where: Base-Base interactions energy: -319.878 where: short stacking energy: -104.680 Base-Backbone interact. energy: -0.378 local terms energy: -107.247914 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -353.856856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.856856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.856856 (E_RNA) where: Base-Base interactions energy: -228.821 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.277 local terms energy: -124.758872 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -22.781 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -277.419296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.419296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.419296 (E_RNA) where: Base-Base interactions energy: -176.119 where: short stacking energy: -57.688 Base-Backbone interact. energy: -0.982 local terms energy: -101.184285 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -251.077835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.077835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.077835 (E_RNA) where: Base-Base interactions energy: -159.217 where: short stacking energy: -74.351 Base-Backbone interact. energy: 0.552 local terms energy: -92.413774 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -8.725 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -231.401948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.401948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.401948 (E_RNA) where: Base-Base interactions energy: -128.247 where: short stacking energy: -62.826 Base-Backbone interact. energy: 0.216 local terms energy: -103.371363 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -10.817 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: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -567.817172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817172 (E_RNA) where: Base-Base interactions energy: -408.732 where: short stacking energy: -161.645 Base-Backbone interact. energy: 0.636 local terms energy: -159.721114 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -27.909 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -559.115695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.115695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.115695 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.001 local terms energy: -160.053854 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -543.627750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.627750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.627750 (E_RNA) where: Base-Base interactions energy: -394.261 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.375 local terms energy: -148.991233 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -557.203009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.203009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203009 (E_RNA) where: Base-Base interactions energy: -398.749 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.101 local terms energy: -158.352726 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -538.940083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.940083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.940083 (E_RNA) where: Base-Base interactions energy: -387.838 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.856 local terms energy: -150.245624 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -427.904806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.904806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.904806 (E_RNA) where: Base-Base interactions energy: -300.303 where: short stacking energy: -103.567 Base-Backbone interact. energy: -0.713 local terms energy: -126.888818 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -369.149608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.149608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.149608 (E_RNA) where: Base-Base interactions energy: -246.282 where: short stacking energy: -99.282 Base-Backbone interact. energy: 3.008 local terms energy: -125.875908 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -27.756 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -318.304986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.304986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.304986 (E_RNA) where: Base-Base interactions energy: -216.772 where: short stacking energy: -80.040 Base-Backbone interact. energy: 0.363 local terms energy: -101.896082 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -9.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -270.251681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.251681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.251681 (E_RNA) where: Base-Base interactions energy: -174.048 where: short stacking energy: -72.665 Base-Backbone interact. energy: -0.540 local terms energy: -95.663573 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -212.895463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.895463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.895463 (E_RNA) where: Base-Base interactions energy: -125.908 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.053 local terms energy: -86.934371 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -574.138137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.138137 (E_RNA) where: Base-Base interactions energy: -414.218 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.002 local terms energy: -160.027608 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -566.612899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612899 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.240 local terms energy: -156.829026 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -553.351505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.351505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.351505 (E_RNA) where: Base-Base interactions energy: -395.250 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.001 local terms energy: -158.100834 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -540.539118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.539118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.539118 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.004 local terms energy: -158.220758 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -533.014120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.014120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.014120 (E_RNA) where: Base-Base interactions energy: -391.219 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.003 local terms energy: -141.791964 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -417.833775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.833775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.833775 (E_RNA) where: Base-Base interactions energy: -308.077 where: short stacking energy: -104.941 Base-Backbone interact. energy: 2.033 local terms energy: -111.788999 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -331.518684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.518684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.518684 (E_RNA) where: Base-Base interactions energy: -233.123 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.625 local terms energy: -97.771086 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -355.546572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.546572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.546572 (E_RNA) where: Base-Base interactions energy: -247.752 where: short stacking energy: -95.535 Base-Backbone interact. energy: -0.310 local terms energy: -107.484909 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -240.960431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.960431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.960431 (E_RNA) where: Base-Base interactions energy: -151.523 where: short stacking energy: -73.573 Base-Backbone interact. energy: -0.268 local terms energy: -89.169880 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -12.226 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -213.950391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.950391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.950391 (E_RNA) where: Base-Base interactions energy: -145.961 where: short stacking energy: -62.517 Base-Backbone interact. energy: -0.511 local terms energy: -67.477988 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: 0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -572.845512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.845512 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.042 local terms energy: -165.477931 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -564.023237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.023237 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.003 local terms energy: -166.826972 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -554.030640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.030640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030640 (E_RNA) where: Base-Base interactions energy: -398.012 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.164 local terms energy: -155.854751 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.060 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: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -545.953408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.953408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.953408 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.002 local terms energy: -158.178061 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -540.205340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.205340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.205340 (E_RNA) where: Base-Base interactions energy: -388.203 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.670 local terms energy: -151.332672 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -51.182 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -435.925163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.925163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.925163 (E_RNA) where: Base-Base interactions energy: -310.494 where: short stacking energy: -111.505 Base-Backbone interact. energy: -0.839 local terms energy: -124.592477 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -26.971 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -363.275449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.275449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.275449 (E_RNA) where: Base-Base interactions energy: -253.956 where: short stacking energy: -92.362 Base-Backbone interact. energy: -1.764 local terms energy: -107.555579 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -15.220 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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -357.264253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.264253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.264253 (E_RNA) where: Base-Base interactions energy: -237.582 where: short stacking energy: -94.482 Base-Backbone interact. energy: -0.366 local terms energy: -119.316580 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -243.062922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.062922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.062922 (E_RNA) where: Base-Base interactions energy: -133.380 where: short stacking energy: -58.691 Base-Backbone interact. energy: -0.637 local terms energy: -109.046134 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -223.950526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.950526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.950526 (E_RNA) where: Base-Base interactions energy: -129.453 where: short stacking energy: -57.551 Base-Backbone interact. energy: -0.249 local terms energy: -94.248883 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -7.040 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: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -570.634579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.634579 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.026 local terms energy: -169.245302 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -27.497 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: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -559.802140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802140 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.001 local terms energy: -157.322134 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.000 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: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -555.827046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.827046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827046 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -156.925 Base-Backbone interact. energy: 0.035 local terms energy: -158.938754 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -24.612 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: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -537.382607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.382607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.382607 (E_RNA) where: Base-Base interactions energy: -387.960 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.003 local terms energy: -149.419031 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.857 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: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -534.236645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.236645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.236645 (E_RNA) where: Base-Base interactions energy: -374.712 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.171 local terms energy: -159.353548 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -395.826668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.826668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.826668 (E_RNA) where: Base-Base interactions energy: -274.043 where: short stacking energy: -105.330 Base-Backbone interact. energy: -0.343 local terms energy: -121.441325 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -21.487 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -368.817284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.817284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.817284 (E_RNA) where: Base-Base interactions energy: -244.488 where: short stacking energy: -96.771 Base-Backbone interact. energy: 0.385 local terms energy: -124.811309 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -21.621 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: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -377.012788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.012788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.012788 (E_RNA) where: Base-Base interactions energy: -255.539 where: short stacking energy: -93.966 Base-Backbone interact. energy: -0.031 local terms energy: -121.442461 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -255.401423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.401423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.401423 (E_RNA) where: Base-Base interactions energy: -154.370 where: short stacking energy: -71.046 Base-Backbone interact. energy: -0.355 local terms energy: -100.676652 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -9.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -234.906962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.906962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.906962 (E_RNA) where: Base-Base interactions energy: -136.156 where: short stacking energy: -64.987 Base-Backbone interact. energy: -1.500 local terms energy: -97.251605 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -564.587363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.587363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587363 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.003 local terms energy: -164.554541 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.410 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -558.741100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741100 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.164 local terms energy: -163.520292 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -45.714 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -552.793186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.793186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.793186 (E_RNA) where: Base-Base interactions energy: -392.147 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.755 local terms energy: -160.555745 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -555.876434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.876434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.876434 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.250 local terms energy: -152.069205 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -525.398798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.398798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.398798 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.004 local terms energy: -151.642762 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.912 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -421.396906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.396906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.396906 (E_RNA) where: Base-Base interactions energy: -286.127 where: short stacking energy: -116.065 Base-Backbone interact. energy: -1.100 local terms energy: -134.421175 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -382.400938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.400938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.400938 (E_RNA) where: Base-Base interactions energy: -262.592 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.317 local terms energy: -119.491958 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -256.073167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.073167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.073167 (E_RNA) where: Base-Base interactions energy: -150.002 where: short stacking energy: -71.164 Base-Backbone interact. energy: -1.656 local terms energy: -104.414973 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -12.179 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: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -295.354970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.354970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.354970 (E_RNA) where: Base-Base interactions energy: -194.733 where: short stacking energy: -77.953 Base-Backbone interact. energy: 4.896 local terms energy: -105.517933 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -9.628 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -232.297647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.297647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.297647 (E_RNA) where: Base-Base interactions energy: -144.259 where: short stacking energy: -69.840 Base-Backbone interact. energy: -1.758 local terms energy: -86.280919 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -559.221636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221636 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.033 local terms energy: -154.549566 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.097 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: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -556.884452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.884452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.884452 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.026 local terms energy: -154.875017 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -555.023212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.023212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.023212 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.009 local terms energy: -157.349377 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.855 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: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -541.110044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.110044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.110044 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.004 local terms energy: -154.865074 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.851 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -520.632748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.632748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.632748 (E_RNA) where: Base-Base interactions energy: -374.271 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.014 local terms energy: -146.348151 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -423.446592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.446592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.446592 (E_RNA) where: Base-Base interactions energy: -289.144 where: short stacking energy: -121.219 Base-Backbone interact. energy: -0.457 local terms energy: -133.969346 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -360.701945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.701945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.701945 (E_RNA) where: Base-Base interactions energy: -243.511 where: short stacking energy: -94.217 Base-Backbone interact. energy: -0.465 local terms energy: -116.725134 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -22.767 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -256.670616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.670616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.670616 (E_RNA) where: Base-Base interactions energy: -163.377 where: short stacking energy: -81.194 Base-Backbone interact. energy: -0.848 local terms energy: -92.445409 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -11.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -320.236178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.236178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.236178 (E_RNA) where: Base-Base interactions energy: -203.732 where: short stacking energy: -75.199 Base-Backbone interact. energy: -0.804 local terms energy: -115.699522 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -17.127 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -225.203530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.203530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.203530 (E_RNA) where: Base-Base interactions energy: -135.342 where: short stacking energy: -51.599 Base-Backbone interact. energy: 0.327 local terms energy: -90.188520 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -559.721487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.721487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721487 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.007 local terms energy: -162.827475 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.191 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: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -549.764246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.764246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.764246 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.007 local terms energy: -159.792130 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -548.208448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.208448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208448 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.005 local terms energy: -154.655527 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -543.775215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.775215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.775215 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.004 local terms energy: -153.955357 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -525.806326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.806326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.806326 (E_RNA) where: Base-Base interactions energy: -388.536 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.650 local terms energy: -136.620946 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -433.339192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.339192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.339192 (E_RNA) where: Base-Base interactions energy: -294.580 where: short stacking energy: -123.469 Base-Backbone interact. energy: -0.163 local terms energy: -139.136187 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -349.581509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.581509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.581509 (E_RNA) where: Base-Base interactions energy: -238.963 where: short stacking energy: -91.545 Base-Backbone interact. energy: -0.725 local terms energy: -109.893592 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -23.081 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: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -285.456258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.456258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.456258 (E_RNA) where: Base-Base interactions energy: -184.915 where: short stacking energy: -80.511 Base-Backbone interact. energy: -0.916 local terms energy: -99.624367 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -256.548823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.548823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.548823 (E_RNA) where: Base-Base interactions energy: -162.311 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.438 local terms energy: -93.799275 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -8.938 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: 143 Temperature: 1.350000 Total energy: -232.783703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.783703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.783703 (E_RNA) where: Base-Base interactions energy: -132.133 where: short stacking energy: -65.234 Base-Backbone interact. energy: -1.076 local terms energy: -99.574987 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -560.911809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911809 (E_RNA) where: Base-Base interactions energy: -397.519 where: short stacking energy: -159.475 Base-Backbone interact. energy: 0.360 local terms energy: -163.752703 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -20.068 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: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -556.819397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.819397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.819397 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.260 local terms energy: -157.000764 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -550.699511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.699511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699511 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.005 local terms energy: -151.849111 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -546.469664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.469664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469664 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.001 local terms energy: -152.630922 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -526.501142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.501142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.501142 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -149.603 Base-Backbone interact. energy: -0.003 local terms energy: -149.403087 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -437.615163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.615163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.615163 (E_RNA) where: Base-Base interactions energy: -300.290 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.360 local terms energy: -137.500319 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -355.813566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.813566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.813566 (E_RNA) where: Base-Base interactions energy: -239.299 where: short stacking energy: -96.845 Base-Backbone interact. energy: -0.359 local terms energy: -118.864405 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -28.979 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: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -340.675200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.675200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.675200 (E_RNA) where: Base-Base interactions energy: -221.066 where: short stacking energy: -97.874 Base-Backbone interact. energy: -0.959 local terms energy: -118.650004 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -233.673613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.673613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.673613 (E_RNA) where: Base-Base interactions energy: -142.583 where: short stacking energy: -57.849 Base-Backbone interact. energy: -1.670 local terms energy: -89.419859 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: 2.600 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -284.488321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.488321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.488321 (E_RNA) where: Base-Base interactions energy: -188.153 where: short stacking energy: -66.931 Base-Backbone interact. energy: 1.063 local terms energy: -97.652611 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -561.931826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.931826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931826 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.033 local terms energy: -159.289640 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -47.162 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -559.158709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.158709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158709 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.002 local terms energy: -159.775963 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -542.377357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.377357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.377357 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.012 local terms energy: -154.799107 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.588 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -529.545073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.545073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545073 (E_RNA) where: Base-Base interactions energy: -386.380 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.005 local terms energy: -143.929596 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -544.773064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.773064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.773064 (E_RNA) where: Base-Base interactions energy: -391.797 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.018 local terms energy: -153.121087 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -442.533051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.533051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.533051 (E_RNA) where: Base-Base interactions energy: -315.613 where: short stacking energy: -129.389 Base-Backbone interact. energy: -0.775 local terms energy: -127.131565 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -375.239809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.239809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.239809 (E_RNA) where: Base-Base interactions energy: -254.098 where: short stacking energy: -102.352 Base-Backbone interact. energy: -0.159 local terms energy: -123.060778 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -336.643711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.643711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.643711 (E_RNA) where: Base-Base interactions energy: -231.285 where: short stacking energy: -94.457 Base-Backbone interact. energy: -0.172 local terms energy: -105.580976 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -265.791697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.791697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.791697 (E_RNA) where: Base-Base interactions energy: -161.075 where: short stacking energy: -62.745 Base-Backbone interact. energy: -0.502 local terms energy: -104.214216 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -364.848792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.848792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.848792 (E_RNA) where: Base-Base interactions energy: -262.998 where: short stacking energy: -106.931 Base-Backbone interact. energy: -0.538 local terms energy: -102.167451 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -558.449837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.449837 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.123 local terms energy: -161.097274 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -571.655045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.655045 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.003 local terms energy: -167.248238 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -549.599369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599369 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.007 local terms energy: -154.308547 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -542.276667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.276667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.276667 (E_RNA) where: Base-Base interactions energy: -392.871 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.014 local terms energy: -149.391929 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -555.826610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.826610 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.043 local terms energy: -151.473113 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.540 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -448.052767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.052767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.052767 (E_RNA) where: Base-Base interactions energy: -323.609 where: short stacking energy: -122.145 Base-Backbone interact. energy: -0.069 local terms energy: -124.374605 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -352.077206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.077206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.077206 (E_RNA) where: Base-Base interactions energy: -236.850 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.576 local terms energy: -115.867994 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -290.622553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.622553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.622553 (E_RNA) where: Base-Base interactions energy: -189.267 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.717 local terms energy: -100.639085 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -361.759180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.759180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.759180 (E_RNA) where: Base-Base interactions energy: -266.246 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.743 local terms energy: -95.169974 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -8.162 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -248.961000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.961000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.961000 (E_RNA) where: Base-Base interactions energy: -144.870 where: short stacking energy: -51.952 Base-Backbone interact. energy: 0.397 local terms energy: -104.487968 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -7.773 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: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -565.256122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.256122 (E_RNA) where: Base-Base interactions energy: -397.963 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.006 local terms energy: -167.287200 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -557.850090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850090 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.003 local terms energy: -152.032766 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.975 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: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -553.038327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.038327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038327 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.002 local terms energy: -156.997636 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -542.991525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.991525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.991525 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.253 local terms energy: -155.634647 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -529.132098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.132098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.132098 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.041 local terms energy: -142.360858 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -21.661 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -447.884446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.884446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.884446 (E_RNA) where: Base-Base interactions energy: -309.825 where: short stacking energy: -118.922 Base-Backbone interact. energy: -0.002 local terms energy: -138.057054 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -38.080 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -305.283130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.283130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.283130 (E_RNA) where: Base-Base interactions energy: -199.164 where: short stacking energy: -78.014 Base-Backbone interact. energy: 0.381 local terms energy: -106.500093 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -404.286934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.286934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.286934 (E_RNA) where: Base-Base interactions energy: -305.016 where: short stacking energy: -118.722 Base-Backbone interact. energy: -0.325 local terms energy: -104.619255 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -256.848109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.848109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.848109 (E_RNA) where: Base-Base interactions energy: -154.631 where: short stacking energy: -69.947 Base-Backbone interact. energy: -0.284 local terms energy: -104.485157 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -287.844690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.844690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.844690 (E_RNA) where: Base-Base interactions energy: -173.920 where: short stacking energy: -75.411 Base-Backbone interact. energy: 0.357 local terms energy: -114.281472 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -12.070 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -560.876276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876276 (E_RNA) where: Base-Base interactions energy: -389.041 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.169 local terms energy: -171.665775 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -50.148 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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -559.136180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.136180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.136180 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.241 local terms energy: -159.320118 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.301 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -557.410293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.410293 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.201 local terms energy: -153.318912 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.172 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: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -547.054807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.054807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.054807 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.012 local terms energy: -159.695491 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -529.972559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.972559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.972559 (E_RNA) where: Base-Base interactions energy: -392.387 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.152 local terms energy: -137.776442 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -485.210440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.210440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.210440 (E_RNA) where: Base-Base interactions energy: -351.299 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.306 local terms energy: -134.118409 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -415.595536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.595536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.595536 (E_RNA) where: Base-Base interactions energy: -298.558 where: short stacking energy: -116.508 Base-Backbone interact. energy: -1.194 local terms energy: -116.688664 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -278.850757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.850757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.850757 (E_RNA) where: Base-Base interactions energy: -178.262 where: short stacking energy: -76.176 Base-Backbone interact. energy: 1.164 local terms energy: -101.752794 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -11.883 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -251.044819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.044819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.044819 (E_RNA) where: Base-Base interactions energy: -149.740 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.398 local terms energy: -100.906660 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -247.200087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.200087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.200087 (E_RNA) where: Base-Base interactions energy: -146.078 where: short stacking energy: -61.056 Base-Backbone interact. energy: 0.028 local terms energy: -101.150242 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -551.406520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.406520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.406520 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -149.896 Base-Backbone interact. energy: 1.018 local terms energy: -155.086808 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -569.685017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.685017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685017 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.181 local terms energy: -159.497359 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -25.814 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: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -543.631221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631221 (E_RNA) where: Base-Base interactions energy: -400.391 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.006 local terms energy: -143.234252 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.646 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -555.873976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.873976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.873976 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.226 local terms energy: -154.595531 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -504.530920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.530920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.530920 (E_RNA) where: Base-Base interactions energy: -370.847 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.306 local terms energy: -133.377831 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -38.187 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: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -482.319466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.319466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.319466 (E_RNA) where: Base-Base interactions energy: -349.647 where: short stacking energy: -139.213 Base-Backbone interact. energy: -0.747 local terms energy: -131.925870 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -397.890785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.890785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.890785 (E_RNA) where: Base-Base interactions energy: -267.205 where: short stacking energy: -106.016 Base-Backbone interact. energy: -1.641 local terms energy: -129.162894 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -275.832103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.832103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.832103 (E_RNA) where: Base-Base interactions energy: -165.730 where: short stacking energy: -74.109 Base-Backbone interact. energy: 1.816 local terms energy: -111.918541 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -281.088576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.088576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.088576 (E_RNA) where: Base-Base interactions energy: -179.137 where: short stacking energy: -66.691 Base-Backbone interact. energy: -0.273 local terms energy: -101.678544 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -263.704499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.704499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.704499 (E_RNA) where: Base-Base interactions energy: -180.320 where: short stacking energy: -77.875 Base-Backbone interact. energy: -0.646 local terms energy: -82.738708 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -562.950424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.950424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.950424 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.123 local terms energy: -159.140003 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -20.237 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -571.355212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.355212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355212 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.000 local terms energy: -164.505264 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -52.031 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -551.178337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.178337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.178337 (E_RNA) where: Base-Base interactions energy: -399.606 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.129 local terms energy: -151.442452 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.383 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: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -547.424140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.424140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.424140 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.002 local terms energy: -155.762833 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.087 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -475.239680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.239680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.239680 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -137.938 Base-Backbone interact. energy: -0.081 local terms energy: -125.528515 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -518.042236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.042236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.042236 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -150.686 Base-Backbone interact. energy: -1.026 local terms energy: -132.933347 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -415.402068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.402068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.402068 (E_RNA) where: Base-Base interactions energy: -310.176 where: short stacking energy: -110.375 Base-Backbone interact. energy: -0.897 local terms energy: -105.435105 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -248.072072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.072072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.072072 (E_RNA) where: Base-Base interactions energy: -136.365 where: short stacking energy: -57.492 Base-Backbone interact. energy: -0.040 local terms energy: -111.666926 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -310.260625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.260625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.260625 (E_RNA) where: Base-Base interactions energy: -201.379 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.244 local terms energy: -108.637448 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -255.907543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.907543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.907543 (E_RNA) where: Base-Base interactions energy: -150.522 where: short stacking energy: -62.529 Base-Backbone interact. energy: -0.537 local terms energy: -104.847986 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 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: -395.480 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.001 local terms energy: -161.257632 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -562.601282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601282 (E_RNA) where: Base-Base interactions energy: -406.050 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.002 local terms energy: -156.549201 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -27.004 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: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -554.093341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.093341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.093341 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.003 local terms energy: -157.993235 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -20.544 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: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -477.768519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.768519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.768519 (E_RNA) where: Base-Base interactions energy: -335.180 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.110 local terms energy: -142.478442 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -37.496 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -538.344473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.344473 (E_RNA) where: Base-Base interactions energy: -394.833 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.197 local terms energy: -143.314504 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.261 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: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -517.791231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.791231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.791231 (E_RNA) where: Base-Base interactions energy: -374.799 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.621 local terms energy: -142.565856 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -413.782656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.782656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.782656 (E_RNA) where: Base-Base interactions energy: -294.918 where: short stacking energy: -113.952 Base-Backbone interact. energy: -1.184 local terms energy: -121.990846 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -307.584629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.584629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.584629 (E_RNA) where: Base-Base interactions energy: -194.677 where: short stacking energy: -78.202 Base-Backbone interact. energy: -0.295 local terms energy: -112.612756 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -249.238225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.238225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.238225 (E_RNA) where: Base-Base interactions energy: -142.840 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.609 local terms energy: -105.789031 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -16.857 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -248.501109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.501109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.501109 (E_RNA) where: Base-Base interactions energy: -145.361 where: short stacking energy: -68.183 Base-Backbone interact. energy: -0.490 local terms energy: -103.511873 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -560.312762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.312762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312762 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.005 local terms energy: -162.620961 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -556.307561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.307561 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.001 local terms energy: -160.685371 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -563.878850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.878850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878850 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.000 local terms energy: -162.370117 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.154 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -481.828299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.828299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.828299 (E_RNA) where: Base-Base interactions energy: -341.443 where: short stacking energy: -132.382 Base-Backbone interact. energy: -0.086 local terms energy: -140.875848 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -525.510148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.510148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.510148 (E_RNA) where: Base-Base interactions energy: -373.128 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.253 local terms energy: -155.104025 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -511.731153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.731153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.731153 (E_RNA) where: Base-Base interactions energy: -373.314 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.527 local terms energy: -137.890479 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -340.841005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.841005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.841005 (E_RNA) where: Base-Base interactions energy: -225.826 where: short stacking energy: -88.387 Base-Backbone interact. energy: -0.253 local terms energy: -114.805301 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -403.843008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.843008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.843008 (E_RNA) where: Base-Base interactions energy: -293.492 where: short stacking energy: -113.387 Base-Backbone interact. energy: -1.021 local terms energy: -109.329605 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -247.097483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.097483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.097483 (E_RNA) where: Base-Base interactions energy: -148.813 where: short stacking energy: -68.393 Base-Backbone interact. energy: -0.147 local terms energy: -98.137638 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -8.689 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -272.178376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.178376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.178376 (E_RNA) where: Base-Base interactions energy: -188.814 where: short stacking energy: -80.414 Base-Backbone interact. energy: 0.648 local terms energy: -84.012584 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -570.535930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535930 (E_RNA) where: Base-Base interactions energy: -404.051 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.588 local terms energy: -166.329091 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -23.073 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: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -557.535501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.535501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535501 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.001 local terms energy: -153.580059 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -553.658744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.658744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658744 (E_RNA) where: Base-Base interactions energy: -393.703 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.018 local terms energy: -159.938050 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.225 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -527.682858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.682858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.682858 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.206 local terms energy: -146.439334 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -46.378 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -491.497702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.497702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.497702 (E_RNA) where: Base-Base interactions energy: -355.060 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.010 local terms energy: -137.127038 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -518.776343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.776343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.776343 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.005 local terms energy: -145.950466 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -46.164 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -347.260065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.260065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.260065 (E_RNA) where: Base-Base interactions energy: -234.374 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.851 local terms energy: -112.035351 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -22.107 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -417.274771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.274771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.274771 (E_RNA) where: Base-Base interactions energy: -298.790 where: short stacking energy: -119.727 Base-Backbone interact. energy: -0.511 local terms energy: -119.931765 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -252.535507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.535507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.535507 (E_RNA) where: Base-Base interactions energy: -163.001 where: short stacking energy: -68.994 Base-Backbone interact. energy: 0.453 local terms energy: -90.550497 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -262.894809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.894809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.894809 (E_RNA) where: Base-Base interactions energy: -164.662 where: short stacking energy: -76.653 Base-Backbone interact. energy: -0.912 local terms energy: -97.596625 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -570.802542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802542 (E_RNA) where: Base-Base interactions energy: -409.842 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.002 local terms energy: -160.958254 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -558.770825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.770825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.770825 (E_RNA) where: Base-Base interactions energy: -402.178 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.049 local terms energy: -157.155508 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -546.642935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.642935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.642935 (E_RNA) where: Base-Base interactions energy: -387.734 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.010 local terms energy: -158.898936 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -26.185 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: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -533.515655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.515655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.515655 (E_RNA) where: Base-Base interactions energy: -373.997 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.341 local terms energy: -159.177710 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.546 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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -537.189683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.189683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.189683 (E_RNA) where: Base-Base interactions energy: -387.661 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.001 local terms energy: -149.528002 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -521.015118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.015118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015118 (E_RNA) where: Base-Base interactions energy: -384.237 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.007 local terms energy: -136.770436 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -377.511814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.511814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.511814 (E_RNA) where: Base-Base interactions energy: -266.869 where: short stacking energy: -106.421 Base-Backbone interact. energy: -1.905 local terms energy: -108.737750 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -310.632801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.632801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.632801 (E_RNA) where: Base-Base interactions energy: -210.123 where: short stacking energy: -87.032 Base-Backbone interact. energy: -0.316 local terms energy: -100.193603 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -260.015655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.015655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.015655 (E_RNA) where: Base-Base interactions energy: -162.506 where: short stacking energy: -63.445 Base-Backbone interact. energy: -0.237 local terms energy: -97.272202 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -5.470 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -226.660462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.660462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.660462 (E_RNA) where: Base-Base interactions energy: -133.565 where: short stacking energy: -56.351 Base-Backbone interact. energy: 0.109 local terms energy: -93.204619 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -2.816 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -565.052682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052682 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.001 local terms energy: -163.769055 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -564.962245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.962245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.962245 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.005 local terms energy: -150.811636 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -546.440933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.440933 (E_RNA) where: Base-Base interactions energy: -386.741 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.004 local terms energy: -159.695698 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -533.894788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.894788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.894788 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.055 local terms energy: -151.212746 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -528.598186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.598186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.598186 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.001 local terms energy: -143.078602 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.097 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: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -508.719919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.719919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.719919 (E_RNA) where: Base-Base interactions energy: -375.027 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.101 local terms energy: -133.592012 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -414.780196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.780196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.780196 (E_RNA) where: Base-Base interactions energy: -297.535 where: short stacking energy: -116.133 Base-Backbone interact. energy: -0.763 local terms energy: -118.886674 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -283.470805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.470805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.470805 (E_RNA) where: Base-Base interactions energy: -180.150 where: short stacking energy: -72.472 Base-Backbone interact. energy: -0.486 local terms energy: -103.398799 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -282.952217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.952217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.952217 (E_RNA) where: Base-Base interactions energy: -169.558 where: short stacking energy: -66.128 Base-Backbone interact. energy: -0.555 local terms energy: -112.839390 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -214.570850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.570850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.570850 (E_RNA) where: Base-Base interactions energy: -122.763 where: short stacking energy: -52.030 Base-Backbone interact. energy: -0.162 local terms energy: -91.645314 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -563.180723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180723 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -156.946568 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.729 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -570.251894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.251894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.251894 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.000 local terms energy: -164.933880 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -548.468489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.468489 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.195 local terms energy: -158.269717 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -513.024246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.024246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024246 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.110 local terms energy: -141.074885 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -527.055053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.055053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.055053 (E_RNA) where: Base-Base interactions energy: -385.595 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.002 local terms energy: -142.563809 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -509.237982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.237982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.237982 (E_RNA) where: Base-Base interactions energy: -378.391 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.109 local terms energy: -130.737966 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -398.005668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.005668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.005668 (E_RNA) where: Base-Base interactions energy: -264.328 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.739 local terms energy: -132.938584 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -33.692 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -231.783851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.783851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.783851 (E_RNA) where: Base-Base interactions energy: -127.820 where: short stacking energy: -57.780 Base-Backbone interact. energy: -0.483 local terms energy: -103.481080 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -8.601 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: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -288.992972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.992972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.992972 (E_RNA) where: Base-Base interactions energy: -184.344 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.358 local terms energy: -105.035098 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -144.922106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.922106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.922106 (E_RNA) where: Base-Base interactions energy: -69.454 where: short stacking energy: -37.800 Base-Backbone interact. energy: -0.119 local terms energy: -75.349494 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -568.948350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948350 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.212 local terms energy: -168.611459 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -567.456912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456912 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.009 local terms energy: -159.758953 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.850 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -556.303995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.303995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.303995 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.000 local terms energy: -145.091749 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -529.791443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.791443 (E_RNA) where: Base-Base interactions energy: -386.732 where: short stacking energy: -144.625 Base-Backbone interact. energy: -0.123 local terms energy: -143.992316 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -26.464 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: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -505.052328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.052328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.052328 (E_RNA) where: Base-Base interactions energy: -362.238 where: short stacking energy: -139.883 Base-Backbone interact. energy: -0.036 local terms energy: -142.779000 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -524.442101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.442101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.442101 (E_RNA) where: Base-Base interactions energy: -374.660 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.511 local terms energy: -149.271075 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -427.943034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.943034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.943034 (E_RNA) where: Base-Base interactions energy: -296.189 where: short stacking energy: -119.297 Base-Backbone interact. energy: -0.141 local terms energy: -132.674489 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -295.150695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.150695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.150695 (E_RNA) where: Base-Base interactions energy: -198.174 where: short stacking energy: -67.214 Base-Backbone interact. energy: -0.815 local terms energy: -96.173965 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -247.179588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.179588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.179588 (E_RNA) where: Base-Base interactions energy: -139.491 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.364 local terms energy: -108.104867 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -127.408388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.408388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.408388 (E_RNA) where: Base-Base interactions energy: -52.026 where: short stacking energy: -31.674 Base-Backbone interact. energy: -0.198 local terms energy: -75.184293 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: 2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -567.607757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607757 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.001 local terms energy: -156.473306 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -561.529502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.529502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.529502 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.365 local terms energy: -161.397045 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -553.213403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.213403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.213403 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.683 local terms energy: -146.900818 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -538.425369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.425369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425369 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.141 local terms energy: -157.427294 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.849 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -526.322789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.322789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322789 (E_RNA) where: Base-Base interactions energy: -388.626 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.051 local terms energy: -137.646357 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -519.118936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.118936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.118936 (E_RNA) where: Base-Base interactions energy: -370.061 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.002 local terms energy: -149.055083 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -439.036449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.036449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.036449 (E_RNA) where: Base-Base interactions energy: -318.334 where: short stacking energy: -129.343 Base-Backbone interact. energy: 0.840 local terms energy: -123.104108 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -33.787 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -317.616134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.616134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.616134 (E_RNA) where: Base-Base interactions energy: -211.089 where: short stacking energy: -92.066 Base-Backbone interact. energy: -0.869 local terms energy: -106.892430 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -233.312801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.312801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.312801 (E_RNA) where: Base-Base interactions energy: -139.508 where: short stacking energy: -60.019 Base-Backbone interact. energy: 0.095 local terms energy: -95.771374 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -144.101180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.101180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.101180 (E_RNA) where: Base-Base interactions energy: -60.146 where: short stacking energy: -23.178 Base-Backbone interact. energy: -0.548 local terms energy: -83.407398 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: 5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -565.752023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.752023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.752023 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.001 local terms energy: -161.856200 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -549.517841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.517841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.517841 (E_RNA) where: Base-Base interactions energy: -384.159 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.002 local terms energy: -165.356448 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -548.261618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.261618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.261618 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.007 local terms energy: -153.924635 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -551.446705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446705 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.045 local terms energy: -153.526018 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.951 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: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -531.533544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.533544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.533544 (E_RNA) where: Base-Base interactions energy: -375.834 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.020 local terms energy: -155.680070 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -521.524045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.524045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.524045 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -141.144 Base-Backbone interact. energy: -0.018 local terms energy: -151.693005 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -26.791 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -443.037374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.037374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.037374 (E_RNA) where: Base-Base interactions energy: -319.213 where: short stacking energy: -126.556 Base-Backbone interact. energy: 0.061 local terms energy: -126.598202 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -17.759 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: 2.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -274.361547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.361547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.361547 (E_RNA) where: Base-Base interactions energy: -181.824 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.639 local terms energy: -91.898415 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -8.285 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: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -246.133278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.133278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.133278 (E_RNA) where: Base-Base interactions energy: -138.486 where: short stacking energy: -66.349 Base-Backbone interact. energy: -0.438 local terms energy: -107.209358 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -10.189 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -131.697523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.697523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.697523 (E_RNA) where: Base-Base interactions energy: -49.095 where: short stacking energy: -26.230 Base-Backbone interact. energy: 0.164 local terms energy: -82.766337 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: 7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -564.710339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.710339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710339 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.000 local terms energy: -164.188397 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.764 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: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -559.959501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.959501 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.101 local terms energy: -161.118164 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -43.854 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: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -549.991594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.991594 (E_RNA) where: Base-Base interactions energy: -386.802 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.071 local terms energy: -163.118112 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -539.783642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.783642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.783642 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.134 local terms energy: -135.001061 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -12.086 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -533.774013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.774013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.774013 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.077 local terms energy: -137.610539 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -15.282 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -526.192164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.192164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192164 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.002 local terms energy: -140.115313 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -42.005 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -436.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.090907 (E_RNA) where: Base-Base interactions energy: -311.164 where: short stacking energy: -118.267 Base-Backbone interact. energy: 0.750 local terms energy: -128.110058 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -243.861832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.861832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.861832 (E_RNA) where: Base-Base interactions energy: -152.123 where: short stacking energy: -70.136 Base-Backbone interact. energy: 0.517 local terms energy: -92.584208 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -243.309015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.309015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.309015 (E_RNA) where: Base-Base interactions energy: -144.656 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.331 local terms energy: -98.514998 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -128.926056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.926056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.926056 (E_RNA) where: Base-Base interactions energy: -56.840 where: short stacking energy: -41.447 Base-Backbone interact. energy: 1.523 local terms energy: -73.609127 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: 2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -569.279115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.279115 (E_RNA) where: Base-Base interactions energy: -401.113 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.245 local terms energy: -167.921226 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.580 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -557.811004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.811004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811004 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.003 local terms energy: -156.855496 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -548.585106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.585106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.585106 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.004 local terms energy: -157.885438 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -536.890107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890107 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.363 local terms energy: -145.388954 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -20.347 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -541.376335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.376335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.376335 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.040 local terms energy: -155.732326 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.438 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: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -524.690191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.690191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.690191 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.620 local terms energy: -139.307648 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -433.218861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.218861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.218861 (E_RNA) where: Base-Base interactions energy: -321.853 where: short stacking energy: -129.161 Base-Backbone interact. energy: -0.767 local terms energy: -110.599251 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -28.252 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: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -250.192515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.192515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.192515 (E_RNA) where: Base-Base interactions energy: -159.552 where: short stacking energy: -72.064 Base-Backbone interact. energy: -0.255 local terms energy: -90.385594 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -7.893 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -248.928250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.928250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.928250 (E_RNA) where: Base-Base interactions energy: -151.513 where: short stacking energy: -68.774 Base-Backbone interact. energy: -1.079 local terms energy: -96.931422 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -128.854177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.854177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.854177 (E_RNA) where: Base-Base interactions energy: -52.690 where: short stacking energy: -38.968 Base-Backbone interact. energy: -0.591 local terms energy: -75.685883 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: 3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -565.708396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.708396 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.006 local terms energy: -161.114399 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -560.984278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.984278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.984278 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.000 local terms energy: -158.992215 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -556.124612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.124612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.124612 (E_RNA) where: Base-Base interactions energy: -390.129 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.003 local terms energy: -165.992141 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -538.764639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.764639 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.005 local terms energy: -156.554757 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.862 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: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -540.665390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.665390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.665390 (E_RNA) where: Base-Base interactions energy: -384.647 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.007 local terms energy: -156.010547 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -537.264089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.264089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.264089 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.229 local terms energy: -144.634701 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -460.896215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.896215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.896215 (E_RNA) where: Base-Base interactions energy: -345.595 where: short stacking energy: -133.553 Base-Backbone interact. energy: 1.857 local terms energy: -117.286722 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -258.187782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.187782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.187782 (E_RNA) where: Base-Base interactions energy: -155.696 where: short stacking energy: -70.375 Base-Backbone interact. energy: -0.754 local terms energy: -101.738031 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -250.030996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.030996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.030996 (E_RNA) where: Base-Base interactions energy: -135.819 where: short stacking energy: -66.708 Base-Backbone interact. energy: -0.816 local terms energy: -113.395622 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -17.358 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: 162 Temperature: 1.350000 Total energy: -131.553590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.553590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.553590 (E_RNA) where: Base-Base interactions energy: -44.211 where: short stacking energy: -25.192 Base-Backbone interact. energy: -0.321 local terms energy: -88.386289 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: 3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -564.184984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184984 (E_RNA) where: Base-Base interactions energy: -398.143 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.001 local terms energy: -166.040639 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -50.670 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -555.916607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.916607 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.006 local terms energy: -160.866813 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -544.094678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.094678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.094678 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -146.468 Base-Backbone interact. energy: -0.041 local terms energy: -158.833356 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -548.648443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.648443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.648443 (E_RNA) where: Base-Base interactions energy: -391.751 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.296 local terms energy: -156.601384 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -540.317379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.317379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317379 (E_RNA) where: Base-Base interactions energy: -387.850 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.001 local terms energy: -152.467207 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -526.108866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.108866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108866 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.026 local terms energy: -156.334796 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -463.077559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.077559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.077559 (E_RNA) where: Base-Base interactions energy: -329.452 where: short stacking energy: -126.177 Base-Backbone interact. energy: 0.969 local terms energy: -134.594497 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.551 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: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -270.948292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.948292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.948292 (E_RNA) where: Base-Base interactions energy: -166.543 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.064 local terms energy: -104.341860 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -15.705 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -242.069829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.069829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.069829 (E_RNA) where: Base-Base interactions energy: -153.596 where: short stacking energy: -57.894 Base-Backbone interact. energy: -0.401 local terms energy: -88.073208 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -153.885592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.885592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.885592 (E_RNA) where: Base-Base interactions energy: -69.302 where: short stacking energy: -43.379 Base-Backbone interact. energy: 1.764 local terms energy: -86.346757 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -3.047 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -578.348609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.348609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348609 (E_RNA) where: Base-Base interactions energy: -408.033 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.003 local terms energy: -170.312638 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -547.838470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.838470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.838470 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.045 local terms energy: -151.217561 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -563.381116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.381116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381116 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.005 local terms energy: -161.583688 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -546.327114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.327114 (E_RNA) where: Base-Base interactions energy: -388.935 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.074 local terms energy: -157.318763 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -18.415 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: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -547.408039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.408039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.408039 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.157 local terms energy: -154.574227 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.994 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -524.198510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.198510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.198510 (E_RNA) where: Base-Base interactions energy: -375.389 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.362 local terms energy: -148.447516 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -440.415749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.415749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.415749 (E_RNA) where: Base-Base interactions energy: -321.414 where: short stacking energy: -123.197 Base-Backbone interact. energy: -0.198 local terms energy: -118.804328 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -258.272212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.272212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.272212 (E_RNA) where: Base-Base interactions energy: -170.517 where: short stacking energy: -74.793 Base-Backbone interact. energy: -0.385 local terms energy: -87.369733 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -269.167471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.167471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.167471 (E_RNA) where: Base-Base interactions energy: -166.790 where: short stacking energy: -79.125 Base-Backbone interact. energy: 1.403 local terms energy: -103.780568 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -138.186319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.186319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.186319 (E_RNA) where: Base-Base interactions energy: -51.249 where: short stacking energy: -43.794 Base-Backbone interact. energy: 3.141 local terms energy: -90.078914 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -12.549 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: 165 Temperature: 0.900000 Total energy: -566.703621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.703621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703621 (E_RNA) where: Base-Base interactions energy: -403.109 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.045 local terms energy: -163.549538 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.977 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -554.091858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.091858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.091858 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.065 local terms energy: -158.617513 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -549.007901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.007901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.007901 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.002 local terms energy: -150.888945 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -542.967194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.967194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.967194 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.623 local terms energy: -154.351922 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -539.454370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.454370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.454370 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.000 local terms energy: -151.221548 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.817 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -521.144054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.144054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.144054 (E_RNA) where: Base-Base interactions energy: -389.035 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.001 local terms energy: -132.107910 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -436.931710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.931710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.931710 (E_RNA) where: Base-Base interactions energy: -311.868 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.323 local terms energy: -126.152809 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -277.878881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.878881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.878881 (E_RNA) where: Base-Base interactions energy: -177.127 where: short stacking energy: -69.191 Base-Backbone interact. energy: -1.427 local terms energy: -99.324721 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -12.975 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: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -249.512544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.512544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.512544 (E_RNA) where: Base-Base interactions energy: -157.303 where: short stacking energy: -69.816 Base-Backbone interact. energy: -0.374 local terms energy: -91.897799 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -122.968477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.968477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.968477 (E_RNA) where: Base-Base interactions energy: -38.798 where: short stacking energy: -28.537 Base-Backbone interact. energy: 0.725 local terms energy: -84.895302 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: 2.146 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: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -570.726733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726733 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.001 local terms energy: -164.607916 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -559.018115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.018115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018115 (E_RNA) where: Base-Base interactions energy: -400.409 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.002 local terms energy: -158.607290 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -547.979136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979136 (E_RNA) where: Base-Base interactions energy: -391.304 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.002 local terms energy: -157.206508 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -549.314709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.314709 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.005 local terms energy: -157.675131 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -532.065279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.065279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.065279 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.103 local terms energy: -145.013328 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -531.319848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.319848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.319848 (E_RNA) where: Base-Base interactions energy: -382.402 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.002 local terms energy: -148.915856 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -448.203065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.203065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.203065 (E_RNA) where: Base-Base interactions energy: -321.965 where: short stacking energy: -118.679 Base-Backbone interact. energy: -0.275 local terms energy: -125.963392 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -287.650050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.650050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.650050 (E_RNA) where: Base-Base interactions energy: -170.337 where: short stacking energy: -69.477 Base-Backbone interact. energy: -0.296 local terms energy: -117.017296 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -257.670747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.670747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.670747 (E_RNA) where: Base-Base interactions energy: -162.926 where: short stacking energy: -71.502 Base-Backbone interact. energy: -0.312 local terms energy: -94.432701 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -12.013 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: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -124.912848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.912848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.912848 (E_RNA) where: Base-Base interactions energy: -36.839 where: short stacking energy: -35.177 Base-Backbone interact. energy: 0.809 local terms energy: -89.869534 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -564.432177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432177 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.648 local terms energy: -163.702639 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -565.189158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.189158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.189158 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.124 local terms energy: -157.892645 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -51.667 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -544.858180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.858180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.858180 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.061 local terms energy: -148.396353 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -24.856 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: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -548.275075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275075 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.002 local terms energy: -156.733199 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -534.929580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.929580 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.578 local terms energy: -150.895552 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.216 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -531.995777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.995777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.995777 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.008 local terms energy: -160.502334 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -458.085426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.085426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.085426 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.188 local terms energy: -128.369656 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -270.069321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.069321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.069321 (E_RNA) where: Base-Base interactions energy: -157.948 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.354 local terms energy: -111.767248 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -249.160897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.160897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.160897 (E_RNA) where: Base-Base interactions energy: -155.014 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.373 local terms energy: -94.145084 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -125.785293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.785293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.785293 (E_RNA) where: Base-Base interactions energy: -49.894 where: short stacking energy: -47.544 Base-Backbone interact. energy: -0.740 local terms energy: -75.150983 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: 5.722 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: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -567.689707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.689707 (E_RNA) where: Base-Base interactions energy: -400.172 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.022 local terms energy: -167.495822 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -561.581957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.581957 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.020 local terms energy: -157.535544 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -551.764559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.764559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.764559 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.028 local terms energy: -157.329806 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.220 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: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -531.817285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.817285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.817285 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -145.040 Base-Backbone interact. energy: 0.534 local terms energy: -141.346341 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -542.202618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.202618 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.002 local terms energy: -151.693468 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.718 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: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -542.976286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.976286 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.001 local terms energy: -149.079071 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -454.787163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.787163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.787163 (E_RNA) where: Base-Base interactions energy: -335.867 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.287 local terms energy: -118.632842 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -263.365379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.365379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.365379 (E_RNA) where: Base-Base interactions energy: -162.718 where: short stacking energy: -77.574 Base-Backbone interact. energy: -0.313 local terms energy: -100.333660 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -258.750142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.750142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.750142 (E_RNA) where: Base-Base interactions energy: -160.401 where: short stacking energy: -65.977 Base-Backbone interact. energy: -0.616 local terms energy: -97.732578 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -127.096533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.096533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.096533 (E_RNA) where: Base-Base interactions energy: -45.744 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.433 local terms energy: -80.918970 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: 0.641 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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -558.937144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.937144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.937144 (E_RNA) where: Base-Base interactions energy: -400.796 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.013 local terms energy: -158.798198 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -561.760616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.760616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760616 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.012 local terms energy: -155.396886 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -551.778449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.778449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778449 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.002 local terms energy: -160.237632 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -554.106840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.106840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.106840 (E_RNA) where: Base-Base interactions energy: -390.205 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.005 local terms energy: -163.896807 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -518.783029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.783029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.783029 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.007 local terms energy: -139.913818 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -523.123027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.123027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.123027 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.004 local terms energy: -139.542105 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -460.078963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.078963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078963 (E_RNA) where: Base-Base interactions energy: -330.475 where: short stacking energy: -127.013 Base-Backbone interact. energy: 2.988 local terms energy: -132.591815 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -30.088 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -253.976120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.976120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.976120 (E_RNA) where: Base-Base interactions energy: -152.851 where: short stacking energy: -70.927 Base-Backbone interact. energy: -0.943 local terms energy: -101.545413 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -231.035282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.035282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.035282 (E_RNA) where: Base-Base interactions energy: -148.268 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.073 local terms energy: -82.693670 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -18.390 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -127.327988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.327988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.327988 (E_RNA) where: Base-Base interactions energy: -41.024 where: short stacking energy: -26.277 Base-Backbone interact. energy: -0.912 local terms energy: -85.475290 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: 5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -568.577887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577887 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.003 local terms energy: -160.971472 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -558.480188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.480188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480188 (E_RNA) where: Base-Base interactions energy: -397.552 where: short stacking energy: -154.722 Base-Backbone interact. energy: 1.423 local terms energy: -162.870647 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -559.161211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.161211 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.302 local terms energy: -162.859978 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -557.124100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.124100 (E_RNA) where: Base-Base interactions energy: -395.395 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.002 local terms energy: -161.726917 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -539.048736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.048736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.048736 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.251 local terms energy: -154.988726 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -528.157459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.157459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.157459 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.356 local terms energy: -144.214981 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -449.588903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.588903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.588903 (E_RNA) where: Base-Base interactions energy: -339.222 where: short stacking energy: -131.590 Base-Backbone interact. energy: -0.368 local terms energy: -109.998655 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -264.489442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.489442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.489442 (E_RNA) where: Base-Base interactions energy: -155.493 where: short stacking energy: -75.704 Base-Backbone interact. energy: 1.464 local terms energy: -110.460827 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -288.309822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.309822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.309822 (E_RNA) where: Base-Base interactions energy: -186.841 where: short stacking energy: -80.334 Base-Backbone interact. energy: -0.924 local terms energy: -100.544549 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -120.599460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.599460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.599460 (E_RNA) where: Base-Base interactions energy: -34.777 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.586 local terms energy: -85.236409 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: 6.410 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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -577.722356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.722356 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -162.998 Base-Backbone interact. energy: -1.247 local terms energy: -170.861512 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -560.775042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.775042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.775042 (E_RNA) where: Base-Base interactions energy: -402.969 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.008 local terms energy: -157.797312 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.035 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: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -545.828229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.828229 (E_RNA) where: Base-Base interactions energy: -387.476 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.004 local terms energy: -158.789345 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -542.121754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121754 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.005 local terms energy: -151.393867 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -534.757614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.757614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757614 (E_RNA) where: Base-Base interactions energy: -382.080 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.676 local terms energy: -152.002131 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -523.121621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.121621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.121621 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.089 local terms energy: -136.806401 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -445.944493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.944493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.944493 (E_RNA) where: Base-Base interactions energy: -321.150 where: short stacking energy: -117.378 Base-Backbone interact. energy: 0.179 local terms energy: -124.972980 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -272.936936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.936936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.936936 (E_RNA) where: Base-Base interactions energy: -158.763 where: short stacking energy: -73.774 Base-Backbone interact. energy: -0.171 local terms energy: -114.276320 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -257.465237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.465237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.465237 (E_RNA) where: Base-Base interactions energy: -157.846 where: short stacking energy: -66.079 Base-Backbone interact. energy: 1.525 local terms energy: -101.144410 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -123.635754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.635754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.635754 (E_RNA) where: Base-Base interactions energy: -45.117 where: short stacking energy: -42.880 Base-Backbone interact. energy: 0.953 local terms energy: -79.471832 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -574.735292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.735292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.735292 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.044 local terms energy: -169.363855 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -52.489 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -564.306853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.306853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.306853 (E_RNA) where: Base-Base interactions energy: -407.095 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.006 local terms energy: -157.205733 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -559.456582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.456582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456582 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -162.248 Base-Backbone interact. energy: 0.463 local terms energy: -157.929649 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.020 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -549.212521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.212521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212521 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.001 local terms energy: -162.654252 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -536.482958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.482958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.482958 (E_RNA) where: Base-Base interactions energy: -384.298 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.000 local terms energy: -152.184133 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -534.193503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.193503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.193503 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.002 local terms energy: -148.797064 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -467.147907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.147907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.147907 (E_RNA) where: Base-Base interactions energy: -340.568 where: short stacking energy: -130.209 Base-Backbone interact. energy: -0.189 local terms energy: -126.390160 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -271.637933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.637933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.637933 (E_RNA) where: Base-Base interactions energy: -163.400 where: short stacking energy: -80.279 Base-Backbone interact. energy: -0.621 local terms energy: -107.616935 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -144.224543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.224543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.224543 (E_RNA) where: Base-Base interactions energy: -53.659 where: short stacking energy: -48.440 Base-Backbone interact. energy: -0.525 local terms energy: -90.041032 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -257.528883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.528883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.528883 (E_RNA) where: Base-Base interactions energy: -176.358 where: short stacking energy: -87.108 Base-Backbone interact. energy: -0.775 local terms energy: -80.395499 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -569.996872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.996872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.996872 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.004 local terms energy: -161.270005 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.545 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -570.544848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544848 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.150 local terms energy: -171.111633 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -48.982 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -552.592517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.592517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.592517 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.004 local terms energy: -151.919825 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -550.946396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.946396 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.001 local terms energy: -160.059044 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -528.666686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.666686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.666686 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.001 local terms energy: -152.512495 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -532.639349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.639349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.639349 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.238 local terms energy: -150.962012 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.052 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: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -448.394989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.394989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.394989 (E_RNA) where: Base-Base interactions energy: -321.696 where: short stacking energy: -118.671 Base-Backbone interact. energy: 0.727 local terms energy: -127.425558 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -292.274059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.274059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.274059 (E_RNA) where: Base-Base interactions energy: -181.490 where: short stacking energy: -73.145 Base-Backbone interact. energy: 0.382 local terms energy: -112.024019 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -160.216700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.216700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.216700 (E_RNA) where: Base-Base interactions energy: -74.979 where: short stacking energy: -34.414 Base-Backbone interact. energy: 0.906 local terms energy: -86.144263 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -14.819 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: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -271.532163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.532163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.532163 (E_RNA) where: Base-Base interactions energy: -176.141 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.154 local terms energy: -95.237114 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -16.620 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: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -568.905286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.905286 (E_RNA) where: Base-Base interactions energy: -402.968 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.169 local terms energy: -165.768506 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -26.407 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: 174 Temperature: 0.950000 Total energy: -559.749556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749556 (E_RNA) where: Base-Base interactions energy: -395.002 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.000 local terms energy: -164.747039 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -552.443321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.443321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.443321 (E_RNA) where: Base-Base interactions energy: -392.434 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.533 local terms energy: -159.961586 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -547.245602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.245602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.245602 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.125 local terms energy: -158.998818 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -24.741 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -552.811423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.811423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.811423 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.602 local terms energy: -150.783027 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.816 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -532.191714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.191714 (E_RNA) where: Base-Base interactions energy: -384.831 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.158 local terms energy: -147.202532 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -47.946 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -462.343883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.343883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.343883 (E_RNA) where: Base-Base interactions energy: -330.154 where: short stacking energy: -116.717 Base-Backbone interact. energy: 1.998 local terms energy: -134.187965 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -310.990006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.990006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.990006 (E_RNA) where: Base-Base interactions energy: -207.391 where: short stacking energy: -82.954 Base-Backbone interact. energy: 0.836 local terms energy: -105.077928 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -273.028866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.028866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.028866 (E_RNA) where: Base-Base interactions energy: -172.413 where: short stacking energy: -72.511 Base-Backbone interact. energy: 2.115 local terms energy: -102.730894 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -136.908240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.908240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.908240 (E_RNA) where: Base-Base interactions energy: -66.715 where: short stacking energy: -46.526 Base-Backbone interact. energy: -0.027 local terms energy: -77.666457 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -570.607509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607509 (E_RNA) where: Base-Base interactions energy: -399.819 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.100 local terms energy: -170.688847 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.278 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -557.978740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.978740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978740 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.001 local terms energy: -154.966063 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -550.660037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.660037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660037 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.001 local terms energy: -162.783436 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -549.138863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.138863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138863 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.219 local terms energy: -166.085684 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -25.044 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -541.710323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.710323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.710323 (E_RNA) where: Base-Base interactions energy: -398.904 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.005 local terms energy: -142.801350 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -534.368497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.368497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368497 (E_RNA) where: Base-Base interactions energy: -394.230 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.153 local terms energy: -139.985802 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -428.729348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.729348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.729348 (E_RNA) where: Base-Base interactions energy: -297.062 where: short stacking energy: -118.952 Base-Backbone interact. energy: 1.781 local terms energy: -134.932765 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -340.417425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.417425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.417425 (E_RNA) where: Base-Base interactions energy: -236.411 where: short stacking energy: -77.863 Base-Backbone interact. energy: -1.534 local terms energy: -102.472338 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -12.280 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: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -283.353871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.353871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.353871 (E_RNA) where: Base-Base interactions energy: -181.460 where: short stacking energy: -76.401 Base-Backbone interact. energy: -0.030 local terms energy: -103.106693 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -125.335706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.335706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.335706 (E_RNA) where: Base-Base interactions energy: -54.238 where: short stacking energy: -30.721 Base-Backbone interact. energy: 0.269 local terms energy: -71.367075 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -3.144 tors. eta vs tors. theta energy: 0.023 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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -568.844878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.844878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844878 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.285 local terms energy: -167.720990 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -26.062 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -563.328136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.328136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.328136 (E_RNA) where: Base-Base interactions energy: -408.283 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.002 local terms energy: -155.042528 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.595 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -557.466450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.466450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.466450 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.004 local terms energy: -159.478271 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -540.637123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.637123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.637123 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -151.970 Base-Backbone interact. energy: -0.697 local terms energy: -153.032156 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -531.496755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.496755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.496755 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.138 local terms energy: -147.423301 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.493 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -517.407494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.407494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.407494 (E_RNA) where: Base-Base interactions energy: -377.047 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.002 local terms energy: -140.358170 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -411.273793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.273793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.273793 (E_RNA) where: Base-Base interactions energy: -295.790 where: short stacking energy: -101.494 Base-Backbone interact. energy: -0.667 local terms energy: -114.816699 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -22.023 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: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -289.091571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.091571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.091571 (E_RNA) where: Base-Base interactions energy: -180.953 where: short stacking energy: -80.747 Base-Backbone interact. energy: 3.274 local terms energy: -111.412800 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -308.089064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.089064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.089064 (E_RNA) where: Base-Base interactions energy: -204.864 where: short stacking energy: -70.090 Base-Backbone interact. energy: 1.221 local terms energy: -104.464862 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -146.251915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.251915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.251915 (E_RNA) where: Base-Base interactions energy: -57.379 where: short stacking energy: -48.228 Base-Backbone interact. energy: -0.491 local terms energy: -89.014870 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -11.030 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: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -562.022149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022149 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.006 local terms energy: -166.498970 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -561.968624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.968624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.968624 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.007 local terms energy: -162.511644 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -555.268639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.268639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.268639 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.003 local terms energy: -155.663944 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -547.528699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.528699 (E_RNA) where: Base-Base interactions energy: -390.965 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.006 local terms energy: -156.557644 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.615 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -528.337132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.337132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.337132 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.249 local terms energy: -144.951020 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -23.846 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -513.819819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.819819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.819819 (E_RNA) where: Base-Base interactions energy: -370.883 where: short stacking energy: -145.488 Base-Backbone interact. energy: -0.002 local terms energy: -142.935284 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -422.746524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.746524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.746524 (E_RNA) where: Base-Base interactions energy: -291.506 where: short stacking energy: -119.678 Base-Backbone interact. energy: -0.098 local terms energy: -131.143233 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -29.430 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: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -295.942012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.942012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.942012 (E_RNA) where: Base-Base interactions energy: -190.774 where: short stacking energy: -78.222 Base-Backbone interact. energy: -0.604 local terms energy: -104.563989 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -260.366231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.366231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.366231 (E_RNA) where: Base-Base interactions energy: -157.258 where: short stacking energy: -68.168 Base-Backbone interact. energy: -0.129 local terms energy: -102.978808 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -157.828409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.828409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.828409 (E_RNA) where: Base-Base interactions energy: -84.521 where: short stacking energy: -44.675 Base-Backbone interact. energy: 0.255 local terms energy: -73.562634 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -2.213 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -580.049923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.049923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.049923 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.001 local terms energy: -171.175079 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -559.631599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.631599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631599 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -162.146 Base-Backbone interact. energy: 0.141 local terms energy: -157.413363 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -554.521321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.521321 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.003 local terms energy: -155.465496 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -547.851969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.851969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.851969 (E_RNA) where: Base-Base interactions energy: -386.149 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.022 local terms energy: -161.680399 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -529.175404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.175404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.175404 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.001 local terms energy: -152.514671 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -45.386 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: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -531.308544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.308544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.308544 (E_RNA) where: Base-Base interactions energy: -383.308 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.001 local terms energy: -147.999114 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.126 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: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -420.332792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.332792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.332792 (E_RNA) where: Base-Base interactions energy: -297.145 where: short stacking energy: -115.192 Base-Backbone interact. energy: 0.655 local terms energy: -123.842661 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -294.257423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.257423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.257423 (E_RNA) where: Base-Base interactions energy: -190.076 where: short stacking energy: -82.344 Base-Backbone interact. energy: -0.391 local terms energy: -103.790165 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -280.765951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.765951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.765951 (E_RNA) where: Base-Base interactions energy: -179.016 where: short stacking energy: -79.413 Base-Backbone interact. energy: -1.072 local terms energy: -100.678081 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -146.302398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.302398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.302398 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -22.753 Base-Backbone interact. energy: -1.173 local terms energy: -89.925469 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: 7.309 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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -570.350491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.350491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.350491 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.051 local terms energy: -170.234608 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -555.567536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567536 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.001 local terms energy: -160.254693 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.346 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: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -552.672592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.672592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.672592 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -159.772 Base-Backbone interact. energy: 1.148 local terms energy: -152.325284 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.742 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -556.520829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.520829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.520829 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.003 local terms energy: -163.069382 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -516.283511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.283511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.283511 (E_RNA) where: Base-Base interactions energy: -371.714 where: short stacking energy: -139.105 Base-Backbone interact. energy: -0.287 local terms energy: -144.984232 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -520.744862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.744862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.744862 (E_RNA) where: Base-Base interactions energy: -373.408 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.093 local terms energy: -147.244026 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -406.793653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.793653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.793653 (E_RNA) where: Base-Base interactions energy: -288.029 where: short stacking energy: -117.916 Base-Backbone interact. energy: -0.819 local terms energy: -117.945319 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -30.160 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: 179 Temperature: 1.250000 Total energy: -289.415409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.415409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.415409 (E_RNA) where: Base-Base interactions energy: -194.866 where: short stacking energy: -75.288 Base-Backbone interact. energy: -0.855 local terms energy: -93.694721 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -254.297142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.297142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.297142 (E_RNA) where: Base-Base interactions energy: -174.775 where: short stacking energy: -61.728 Base-Backbone interact. energy: -0.884 local terms energy: -78.638323 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -8.066 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -124.040000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.040000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.040000 (E_RNA) where: Base-Base interactions energy: -48.765 where: short stacking energy: -24.763 Base-Backbone interact. energy: -0.275 local terms energy: -74.999833 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: 7.924 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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -578.813004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.813004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813004 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.002 local terms energy: -174.568776 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -568.775068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.775068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.775068 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.002 local terms energy: -162.934969 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.938 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: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -556.611628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.611628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.611628 (E_RNA) where: Base-Base interactions energy: -404.477 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.001 local terms energy: -152.134047 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.119 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -550.050747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050747 (E_RNA) where: Base-Base interactions energy: -394.900 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.464 local terms energy: -154.686258 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -531.512564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.512564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.512564 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -147.594 Base-Backbone interact. energy: -0.056 local terms energy: -140.422020 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -520.601196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.601196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.601196 (E_RNA) where: Base-Base interactions energy: -376.027 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.004 local terms energy: -144.570705 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -306.108575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.108575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.108575 (E_RNA) where: Base-Base interactions energy: -200.466 where: short stacking energy: -83.335 Base-Backbone interact. energy: 1.492 local terms energy: -107.134294 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -399.509541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.509541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.509541 (E_RNA) where: Base-Base interactions energy: -280.756 where: short stacking energy: -101.911 Base-Backbone interact. energy: -0.586 local terms energy: -118.166975 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -20.487 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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -214.736352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.736352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.736352 (E_RNA) where: Base-Base interactions energy: -120.449 where: short stacking energy: -62.718 Base-Backbone interact. energy: 0.370 local terms energy: -94.657244 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -147.336978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.336978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.336978 (E_RNA) where: Base-Base interactions energy: -86.597 where: short stacking energy: -40.097 Base-Backbone interact. energy: 0.368 local terms energy: -61.108106 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: 8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -576.967006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.967006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.967006 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.280 local terms energy: -171.330982 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -568.712865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712865 (E_RNA) where: Base-Base interactions energy: -404.955 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.632 local terms energy: -163.125567 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -555.121478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.121478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.121478 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.156 local terms energy: -164.556221 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -549.595317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.595317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.595317 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.090 local terms energy: -151.577416 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -546.985956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.985956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.985956 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.006 local terms energy: -160.698045 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -24.040 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: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -521.527612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.527612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.527612 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.319 local terms energy: -146.128876 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.409 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -341.403023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.403023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.403023 (E_RNA) where: Base-Base interactions energy: -231.214 where: short stacking energy: -85.074 Base-Backbone interact. energy: -1.049 local terms energy: -109.140249 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -350.275620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.275620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.275620 (E_RNA) where: Base-Base interactions energy: -250.222 where: short stacking energy: -98.936 Base-Backbone interact. energy: -0.555 local terms energy: -99.498068 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -19.274 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -232.053586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.053586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.053586 (E_RNA) where: Base-Base interactions energy: -144.977 where: short stacking energy: -61.977 Base-Backbone interact. energy: 0.210 local terms energy: -87.286918 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -2.858 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -162.252439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.252439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.252439 (E_RNA) where: Base-Base interactions energy: -78.657 where: short stacking energy: -45.861 Base-Backbone interact. energy: -1.631 local terms energy: -81.964466 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: 1.731 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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -572.272468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272468 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.000 local terms energy: -168.326596 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -27.016 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -561.594215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594215 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.124 local terms energy: -155.331540 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.861 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -556.130936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.130936 (E_RNA) where: Base-Base interactions energy: -406.098 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.001 local terms energy: -150.032212 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -538.464019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.464019 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.184 local terms energy: -152.135479 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -536.159544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.159544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159544 (E_RNA) where: Base-Base interactions energy: -397.222 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.124 local terms energy: -138.813521 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -526.733652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.733652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.733652 (E_RNA) where: Base-Base interactions energy: -371.923 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.605 local terms energy: -154.205661 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.941 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -368.154649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.154649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.154649 (E_RNA) where: Base-Base interactions energy: -245.063 where: short stacking energy: -93.737 Base-Backbone interact. energy: 0.463 local terms energy: -123.554766 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -312.112635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.112635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.112635 (E_RNA) where: Base-Base interactions energy: -210.689 where: short stacking energy: -92.429 Base-Backbone interact. energy: 0.455 local terms energy: -103.778262 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -243.422091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.422091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.422091 (E_RNA) where: Base-Base interactions energy: -148.462 where: short stacking energy: -67.497 Base-Backbone interact. energy: -0.836 local terms energy: -94.596766 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -151.163710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.163710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.163710 (E_RNA) where: Base-Base interactions energy: -75.379 where: short stacking energy: -46.265 Base-Backbone interact. energy: -0.933 local terms energy: -74.851724 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -577.244624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.244624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244624 (E_RNA) where: Base-Base interactions energy: -406.397 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.000 local terms energy: -170.846985 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -559.945842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.945842 (E_RNA) where: Base-Base interactions energy: -402.306 where: short stacking energy: -159.642 Base-Backbone interact. energy: 0.157 local terms energy: -157.796583 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -553.762780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.762780 (E_RNA) where: Base-Base interactions energy: -393.489 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.417 local terms energy: -159.856097 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.176 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -538.202358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.202358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.202358 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.001 local terms energy: -159.322444 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -534.640493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.640493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.640493 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.045 local terms energy: -151.321251 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -530.644207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.644207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.644207 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -142.245 Base-Backbone interact. energy: -0.239 local terms energy: -156.634686 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.966 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -388.690702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.690702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.690702 (E_RNA) where: Base-Base interactions energy: -264.898 where: short stacking energy: -100.934 Base-Backbone interact. energy: -0.300 local terms energy: -123.492399 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -316.756155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.756155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.756155 (E_RNA) where: Base-Base interactions energy: -215.207 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.164 local terms energy: -102.497996 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -220.681887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.681887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.681887 (E_RNA) where: Base-Base interactions energy: -129.724 where: short stacking energy: -75.298 Base-Backbone interact. energy: -0.238 local terms energy: -90.719516 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -16.773 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -135.079575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.079575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.079575 (E_RNA) where: Base-Base interactions energy: -60.187 where: short stacking energy: -34.134 Base-Backbone interact. energy: -1.742 local terms energy: -73.150559 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: 2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -558.899940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899940 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.003 local terms energy: -168.301500 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -27.500 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: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -568.076968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.076968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.076968 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.004 local terms energy: -166.224779 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -548.579654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.579654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579654 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.083 local terms energy: -162.959896 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -549.415732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.415732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.415732 (E_RNA) where: Base-Base interactions energy: -397.399 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.042 local terms energy: -151.974564 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.974 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -534.600811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.600811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.600811 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -150.736 Base-Backbone interact. energy: -0.140 local terms energy: -151.532472 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -531.472798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.472798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.472798 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.003 local terms energy: -141.379459 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.167 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -413.826293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.826293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.826293 (E_RNA) where: Base-Base interactions energy: -294.875 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.595 local terms energy: -118.355708 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -280.052684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.052684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.052684 (E_RNA) where: Base-Base interactions energy: -174.385 where: short stacking energy: -78.576 Base-Backbone interact. energy: 0.001 local terms energy: -105.667961 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -12.539 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -149.926922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.926922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.926922 (E_RNA) where: Base-Base interactions energy: -77.385 where: short stacking energy: -36.466 Base-Backbone interact. energy: -0.480 local terms energy: -72.062518 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: 8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -211.201439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.201439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.201439 (E_RNA) where: Base-Base interactions energy: -126.160 where: short stacking energy: -59.489 Base-Backbone interact. energy: 0.164 local terms energy: -87.541785 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -579.693343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693343 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.011 local terms energy: -168.136429 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -570.421564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.421564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421564 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.008 local terms energy: -168.938770 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.032 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -547.943421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.943421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.943421 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.002 local terms energy: -158.980146 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -552.376382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.376382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376382 (E_RNA) where: Base-Base interactions energy: -386.638 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.000 local terms energy: -165.737709 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -526.028127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.028127 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.242 local terms energy: -151.140231 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.560 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: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -528.102907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.102907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.102907 (E_RNA) where: Base-Base interactions energy: -375.952 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.101 local terms energy: -152.113142 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -402.311792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.311792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.311792 (E_RNA) where: Base-Base interactions energy: -283.064 where: short stacking energy: -95.357 Base-Backbone interact. energy: -1.152 local terms energy: -118.095612 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -301.498325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.498325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.498325 (E_RNA) where: Base-Base interactions energy: -200.473 where: short stacking energy: -84.697 Base-Backbone interact. energy: -0.093 local terms energy: -101.870783 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -162.059024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.059024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.059024 (E_RNA) where: Base-Base interactions energy: -80.411 where: short stacking energy: -43.736 Base-Backbone interact. energy: -0.683 local terms energy: -81.338477 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: 4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -233.197063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.197063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.197063 (E_RNA) where: Base-Base interactions energy: -141.976 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.270 local terms energy: -91.866126 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -571.852506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.852506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852506 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.133 local terms energy: -170.169053 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -552.797572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.797572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797572 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.011 local terms energy: -155.639267 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -558.506830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.506830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.506830 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.281 local terms energy: -160.320952 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -534.830423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.830423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830423 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -151.630 Base-Backbone interact. energy: 1.032 local terms energy: -148.989251 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -24.202 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: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -529.238902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.238902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.238902 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.007 local terms energy: -148.478037 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.880 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: 3.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -519.784299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.784299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784299 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.013 local terms energy: -142.754422 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -45.902 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: 186 Temperature: 1.200000 Total energy: -419.257770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.257770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.257770 (E_RNA) where: Base-Base interactions energy: -300.610 where: short stacking energy: -118.167 Base-Backbone interact. energy: -0.239 local terms energy: -118.408385 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -308.695857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.695857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.695857 (E_RNA) where: Base-Base interactions energy: -200.020 where: short stacking energy: -82.902 Base-Backbone interact. energy: -0.859 local terms energy: -107.816735 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -241.984208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.984208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.984208 (E_RNA) where: Base-Base interactions energy: -136.049 where: short stacking energy: -68.563 Base-Backbone interact. energy: -0.305 local terms energy: -107.993305 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -132.702087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.702087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.702087 (E_RNA) where: Base-Base interactions energy: -52.485 where: short stacking energy: -34.858 Base-Backbone interact. energy: -0.694 local terms energy: -80.098329 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: 7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -564.536324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.536324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.536324 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.047 local terms energy: -161.206846 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -571.636466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.636466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636466 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.404 local terms energy: -161.333218 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -557.880626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.880626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.880626 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.212 local terms energy: -165.460518 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -552.508649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.508649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.508649 (E_RNA) where: Base-Base interactions energy: -405.441 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.157 local terms energy: -150.079760 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -531.326273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.326273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326273 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.151 local terms energy: -143.848579 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -518.684340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.684340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684340 (E_RNA) where: Base-Base interactions energy: -372.928 where: short stacking energy: -141.959 Base-Backbone interact. energy: -0.198 local terms energy: -145.558573 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.488 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: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -428.123971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.123971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.123971 (E_RNA) where: Base-Base interactions energy: -300.235 where: short stacking energy: -116.367 Base-Backbone interact. energy: -0.567 local terms energy: -127.322261 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -302.568971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.568971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.568971 (E_RNA) where: Base-Base interactions energy: -196.754 where: short stacking energy: -86.852 Base-Backbone interact. energy: 1.390 local terms energy: -107.204949 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -18.018 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: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -238.267256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.267256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.267256 (E_RNA) where: Base-Base interactions energy: -133.264 where: short stacking energy: -66.751 Base-Backbone interact. energy: 2.589 local terms energy: -108.106665 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -137.775168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775168 (E_RNA) where: Base-Base interactions energy: -56.580 where: short stacking energy: -24.531 Base-Backbone interact. energy: -0.562 local terms energy: -80.632996 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: 7.216 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -570.559634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.559634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.559634 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.055 local terms energy: -157.125307 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -51.051 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -551.948455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.948455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.948455 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.002 local terms energy: -158.633459 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -549.916916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.916916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916916 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.582 local terms energy: -153.087634 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -549.303258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.303258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.303258 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.586 local terms energy: -156.893276 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -526.876727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.876727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.876727 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.002 local terms energy: -140.158527 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -18.465 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -529.545091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.545091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545091 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.008 local terms energy: -140.985428 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -46.867 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -397.140099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.140099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.140099 (E_RNA) where: Base-Base interactions energy: -276.167 where: short stacking energy: -101.764 Base-Backbone interact. energy: 1.637 local terms energy: -122.609497 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -25.466 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: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -288.495626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.495626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.495626 (E_RNA) where: Base-Base interactions energy: -174.579 where: short stacking energy: -72.149 Base-Backbone interact. energy: -1.120 local terms energy: -112.796823 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -233.181521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.181521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.181521 (E_RNA) where: Base-Base interactions energy: -145.972 where: short stacking energy: -76.990 Base-Backbone interact. energy: 0.638 local terms energy: -88.769702 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -1.565 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -210.022847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.022847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.022847 (E_RNA) where: Base-Base interactions energy: -129.198 where: short stacking energy: -46.081 Base-Backbone interact. energy: -0.513 local terms energy: -81.319530 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -566.816027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.816027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.816027 (E_RNA) where: Base-Base interactions energy: -405.077 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.043 local terms energy: -162.310331 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -553.172386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.172386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.172386 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.001 local terms energy: -154.677586 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -25.206 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -548.113471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.113471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.113471 (E_RNA) where: Base-Base interactions energy: -390.963 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.304 local terms energy: -156.846224 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -526.387955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.387955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387955 (E_RNA) where: Base-Base interactions energy: -393.814 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.178 local terms energy: -132.396143 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -19.032 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -527.961286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.961286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.961286 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.672 local terms energy: -141.499267 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -534.208506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.208506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.208506 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.279 local terms energy: -156.663354 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.391 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -418.507008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.507008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.507008 (E_RNA) where: Base-Base interactions energy: -302.743 where: short stacking energy: -125.199 Base-Backbone interact. energy: 0.622 local terms energy: -117.735733 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -23.832 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: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -260.843075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.843075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.843075 (E_RNA) where: Base-Base interactions energy: -160.501 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.336 local terms energy: -100.005695 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -293.035229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.035229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.035229 (E_RNA) where: Base-Base interactions energy: -194.900 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.210 local terms energy: -97.925556 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -19.374 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: 189 Temperature: 1.350000 Total energy: -234.520520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.520520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.520520 (E_RNA) where: Base-Base interactions energy: -153.312 where: short stacking energy: -73.062 Base-Backbone interact. energy: -0.373 local terms energy: -80.835270 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -562.357645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.357645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357645 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.029 local terms energy: -161.895166 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.258 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: 190 Temperature: 0.950000 Total energy: -556.933276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.933276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.933276 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.001 local terms energy: -156.446728 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.445 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -545.665933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.665933 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.003 local terms energy: -151.929675 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -541.601020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.601020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.601020 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -151.122 Base-Backbone interact. energy: -0.325 local terms energy: -156.329887 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -539.493336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.493336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.493336 (E_RNA) where: Base-Base interactions energy: -385.125 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.011 local terms energy: -154.357692 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.892 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -524.966077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.966077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.966077 (E_RNA) where: Base-Base interactions energy: -384.787 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.280 local terms energy: -139.899097 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -399.257505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.257505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.257505 (E_RNA) where: Base-Base interactions energy: -286.424 where: short stacking energy: -102.991 Base-Backbone interact. energy: -0.186 local terms energy: -112.647883 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -247.473545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.473545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.473545 (E_RNA) where: Base-Base interactions energy: -154.707 where: short stacking energy: -73.997 Base-Backbone interact. energy: -0.199 local terms energy: -92.567252 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -296.939718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.939718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.939718 (E_RNA) where: Base-Base interactions energy: -193.733 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.880 local terms energy: -102.326800 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -19.724 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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -258.706013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.706013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.706013 (E_RNA) where: Base-Base interactions energy: -153.954 where: short stacking energy: -56.089 Base-Backbone interact. energy: -0.504 local terms energy: -104.247495 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -10.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -565.489348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.489348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.489348 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.003 local terms energy: -160.611175 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -559.917530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.917530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.917530 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.008 local terms energy: -156.979171 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.754 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -551.359892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.359892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.359892 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.019 local terms energy: -159.151225 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -549.395759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395759 (E_RNA) where: Base-Base interactions energy: -392.217 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.009 local terms energy: -157.170118 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.473 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -532.080763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.080763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.080763 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.000 local terms energy: -152.975406 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -522.721369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.721369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721369 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.012 local terms energy: -139.379407 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -18.757 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -426.513610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.513610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.513610 (E_RNA) where: Base-Base interactions energy: -306.622 where: short stacking energy: -114.650 Base-Backbone interact. energy: -1.160 local terms energy: -119.499621 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -264.999548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.999548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.999548 (E_RNA) where: Base-Base interactions energy: -171.432 where: short stacking energy: -74.891 Base-Backbone interact. energy: -0.632 local terms energy: -92.936302 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -14.180 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: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -251.664859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.664859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.664859 (E_RNA) where: Base-Base interactions energy: -164.245 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.070 local terms energy: -87.349447 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -278.523441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.523441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523441 (E_RNA) where: Base-Base interactions energy: -192.491 where: short stacking energy: -73.626 Base-Backbone interact. energy: 0.505 local terms energy: -86.537664 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -569.233629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233629 (E_RNA) where: Base-Base interactions energy: -407.358 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.020 local terms energy: -161.856186 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -562.827370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.827370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.827370 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.290 local terms energy: -162.364067 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -553.225321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.225321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225321 (E_RNA) where: Base-Base interactions energy: -399.328 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.001 local terms energy: -153.895889 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -545.779081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.779081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.779081 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.218 local terms energy: -153.412196 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.463 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -523.001761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.001761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.001761 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.004 local terms energy: -152.732299 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.889 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -530.429406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.429406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.429406 (E_RNA) where: Base-Base interactions energy: -372.070 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.088 local terms energy: -158.271237 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.658 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -403.980648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.980648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.980648 (E_RNA) where: Base-Base interactions energy: -284.034 where: short stacking energy: -103.693 Base-Backbone interact. energy: 0.890 local terms energy: -120.837477 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -275.204405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.204405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.204405 (E_RNA) where: Base-Base interactions energy: -175.358 where: short stacking energy: -79.798 Base-Backbone interact. energy: 0.400 local terms energy: -100.246488 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -268.198417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.198417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.198417 (E_RNA) where: Base-Base interactions energy: -173.553 where: short stacking energy: -57.761 Base-Backbone interact. energy: -0.199 local terms energy: -94.447027 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -6.371 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -238.341605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.341605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.341605 (E_RNA) where: Base-Base interactions energy: -152.236 where: short stacking energy: -65.539 Base-Backbone interact. energy: -1.080 local terms energy: -85.026277 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -9.243 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: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -574.123512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.123512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.123512 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.079 local terms energy: -170.885664 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -565.221793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.221793 (E_RNA) where: Base-Base interactions energy: -398.597 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.001 local terms energy: -166.942045 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -544.813676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.813676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.813676 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.007 local terms energy: -141.913011 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -46.909 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -545.100457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.100457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100457 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.575 local terms energy: -158.579401 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.721 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -509.995234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.995234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995234 (E_RNA) where: Base-Base interactions energy: -370.506 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.001 local terms energy: -139.488636 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -40.503 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: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -528.654483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.654483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.654483 (E_RNA) where: Base-Base interactions energy: -375.980 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.184 local terms energy: -152.491050 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -21.472 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -412.564128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.564128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.564128 (E_RNA) where: Base-Base interactions energy: -298.864 where: short stacking energy: -104.593 Base-Backbone interact. energy: 0.031 local terms energy: -113.730819 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -314.374961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.374961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.374961 (E_RNA) where: Base-Base interactions energy: -207.855 where: short stacking energy: -84.555 Base-Backbone interact. energy: 0.235 local terms energy: -106.755007 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -265.676221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.676221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.676221 (E_RNA) where: Base-Base interactions energy: -166.522 where: short stacking energy: -69.990 Base-Backbone interact. energy: -2.059 local terms energy: -97.095513 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -235.434709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.434709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.434709 (E_RNA) where: Base-Base interactions energy: -152.692 where: short stacking energy: -69.581 Base-Backbone interact. energy: 0.812 local terms energy: -83.555050 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -566.340406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.340406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340406 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.001 local terms energy: -169.090329 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -26.535 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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -564.688685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.688685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.688685 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -158.299 Base-Backbone interact. energy: 1.024 local terms energy: -165.462055 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -28.641 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: 194 Temperature: 1.000000 Total energy: -541.439000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.439000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.439000 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.006 local terms energy: -155.294209 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -545.973118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.973118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.973118 (E_RNA) where: Base-Base interactions energy: -387.879 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.122 local terms energy: -157.972600 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.698 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -525.916541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.916541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.916541 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -149.993 Base-Backbone interact. energy: 0.303 local terms energy: -146.660304 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -511.172765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.172765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.172765 (E_RNA) where: Base-Base interactions energy: -368.076 where: short stacking energy: -138.524 Base-Backbone interact. energy: -0.678 local terms energy: -142.419506 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -389.748873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.748873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.748873 (E_RNA) where: Base-Base interactions energy: -261.500 where: short stacking energy: -94.342 Base-Backbone interact. energy: -0.869 local terms energy: -127.379644 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -16.686 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -316.818860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.818860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.818860 (E_RNA) where: Base-Base interactions energy: -200.044 where: short stacking energy: -81.369 Base-Backbone interact. energy: -0.371 local terms energy: -116.459704 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -242.102810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.102810 (E_RNA) where: Base-Base interactions energy: -152.795 where: short stacking energy: -60.405 Base-Backbone interact. energy: 1.876 local terms energy: -91.184303 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -14.201 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: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -230.491455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.491455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.491455 (E_RNA) where: Base-Base interactions energy: -128.627 where: short stacking energy: -63.012 Base-Backbone interact. energy: 2.480 local terms energy: -104.344017 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -563.120210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.120210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.120210 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.157 local terms energy: -162.263379 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -28.032 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -544.112942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.112942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.112942 (E_RNA) where: Base-Base interactions energy: -390.162 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.583 local terms energy: -153.367792 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -554.706560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.706560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706560 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.001 local terms energy: -156.942757 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -529.486583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.486583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.486583 (E_RNA) where: Base-Base interactions energy: -381.209 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.007 local terms energy: -148.270740 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -534.370601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.370601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.370601 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.004 local terms energy: -156.373639 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -516.187501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.187501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.187501 (E_RNA) where: Base-Base interactions energy: -360.334 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.002 local terms energy: -155.852282 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -400.022172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.022172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.022172 (E_RNA) where: Base-Base interactions energy: -291.221 where: short stacking energy: -106.688 Base-Backbone interact. energy: 0.447 local terms energy: -109.247996 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -24.074 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: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -296.704178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.704178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.704178 (E_RNA) where: Base-Base interactions energy: -198.203 where: short stacking energy: -75.099 Base-Backbone interact. energy: 1.644 local terms energy: -100.145460 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -16.210 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -225.801138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.801138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.801138 (E_RNA) where: Base-Base interactions energy: -125.979 where: short stacking energy: -64.754 Base-Backbone interact. energy: 1.142 local terms energy: -100.964216 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -257.294689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.294689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.294689 (E_RNA) where: Base-Base interactions energy: -154.381 where: short stacking energy: -62.307 Base-Backbone interact. energy: -0.443 local terms energy: -102.470820 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -561.836099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.836099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836099 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.575 local terms energy: -160.181252 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.326 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -557.494575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.494575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.494575 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.085 local terms energy: -159.559445 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -20.900 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: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -553.879953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879953 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.122 local terms energy: -161.737313 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -534.791959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.791959 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -144.593 Base-Backbone interact. energy: 0.858 local terms energy: -153.586343 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -548.028186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.028186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028186 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.045 local terms energy: -153.994615 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -503.144108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.144108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.144108 (E_RNA) where: Base-Base interactions energy: -372.899 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.039 local terms energy: -130.205864 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -397.446224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.446224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.446224 (E_RNA) where: Base-Base interactions energy: -283.779 where: short stacking energy: -103.200 Base-Backbone interact. energy: -1.078 local terms energy: -113.013466 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -297.453751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.453751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453751 (E_RNA) where: Base-Base interactions energy: -190.063 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.130 local terms energy: -107.261355 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -249.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.261799 (E_RNA) where: Base-Base interactions energy: -159.008 where: short stacking energy: -61.117 Base-Backbone interact. energy: 0.253 local terms energy: -90.507667 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -210.913706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.913706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.913706 (E_RNA) where: Base-Base interactions energy: -117.375 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.248 local terms energy: -94.306760 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -550.473149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.473149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.473149 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.065 local terms energy: -163.519696 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -560.462273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.462273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462273 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.002 local terms energy: -165.867199 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -565.360319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.360319 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.254 local terms energy: -162.961020 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -544.589697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.589697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.589697 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.007 local terms energy: -155.792192 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -51.345 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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -526.184156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.184156 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.088 local terms energy: -136.921448 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -508.877085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.877085 (E_RNA) where: Base-Base interactions energy: -360.959 where: short stacking energy: -137.212 Base-Backbone interact. energy: -0.003 local terms energy: -147.915603 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -18.479 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -398.767784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.767784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.767784 (E_RNA) where: Base-Base interactions energy: -291.124 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.850 local terms energy: -106.794207 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -22.968 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: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -295.151361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.151361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.151361 (E_RNA) where: Base-Base interactions energy: -191.661 where: short stacking energy: -85.961 Base-Backbone interact. energy: 0.198 local terms energy: -103.688555 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -14.287 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: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -265.537872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.537872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.537872 (E_RNA) where: Base-Base interactions energy: -160.355 where: short stacking energy: -69.171 Base-Backbone interact. energy: 0.059 local terms energy: -107.344409 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -204.352001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.352001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.352001 (E_RNA) where: Base-Base interactions energy: -111.402 where: short stacking energy: -60.097 Base-Backbone interact. energy: -0.543 local terms energy: -92.937455 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -565.323325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.323325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323325 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.002 local terms energy: -161.791612 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -20.710 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: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -561.641944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.641944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641944 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.001 local terms energy: -162.828768 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -546.986679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.986679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.986679 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.042 local terms energy: -165.154831 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -25.730 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: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -541.917501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.917501 (E_RNA) where: Base-Base interactions energy: -397.684 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.160 local terms energy: -144.073934 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -21.201 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -533.198922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.198922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.198922 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.114 local terms energy: -147.624765 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -51.177 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -505.487439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.487439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.487439 (E_RNA) where: Base-Base interactions energy: -363.975 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.003 local terms energy: -141.509204 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -386.634842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.634842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.634842 (E_RNA) where: Base-Base interactions energy: -267.412 where: short stacking energy: -94.968 Base-Backbone interact. energy: 0.191 local terms energy: -119.413624 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -287.452014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.452014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.452014 (E_RNA) where: Base-Base interactions energy: -180.123 where: short stacking energy: -72.737 Base-Backbone interact. energy: -0.449 local terms energy: -106.879896 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -8.152 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -262.120009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.120009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.120009 (E_RNA) where: Base-Base interactions energy: -158.641 where: short stacking energy: -61.416 Base-Backbone interact. energy: -0.724 local terms energy: -102.755468 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -237.636092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.636092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.636092 (E_RNA) where: Base-Base interactions energy: -131.525 where: short stacking energy: -51.155 Base-Backbone interact. energy: 1.015 local terms energy: -109.132755 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -567.946045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.946045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.946045 (E_RNA) where: Base-Base interactions energy: -407.241 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.184 local terms energy: -160.611570 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -564.565828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.565828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.565828 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.089 local terms energy: -160.250225 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -550.178188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.178188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.178188 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.170 local terms energy: -155.497246 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -17.606 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: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -543.232019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.232019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.232019 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -149.238 Base-Backbone interact. energy: -0.048 local terms energy: -151.817109 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -549.006153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.006153 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.212 local terms energy: -156.934129 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.779 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -524.162170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.162170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.162170 (E_RNA) where: Base-Base interactions energy: -381.504 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.001 local terms energy: -143.028216 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -404.497223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.497223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.497223 (E_RNA) where: Base-Base interactions energy: -285.638 where: short stacking energy: -107.060 Base-Backbone interact. energy: 0.532 local terms energy: -119.390717 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -273.111076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.111076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.111076 (E_RNA) where: Base-Base interactions energy: -171.870 where: short stacking energy: -59.475 Base-Backbone interact. energy: -1.190 local terms energy: -100.051613 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -255.750304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.750304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.750304 (E_RNA) where: Base-Base interactions energy: -161.941 where: short stacking energy: -63.107 Base-Backbone interact. energy: -1.059 local terms energy: -92.749411 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -10.189 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: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -241.123973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.123973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.123973 (E_RNA) where: Base-Base interactions energy: -151.547 where: short stacking energy: -72.858 Base-Backbone interact. energy: -0.880 local terms energy: -88.696604 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -566.198638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.198638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.198638 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.001 local terms energy: -158.139793 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -553.180042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.180042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.180042 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.029 local terms energy: -161.537020 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -549.018924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018924 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.043 local terms energy: -156.794308 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -541.108879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.108879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.108879 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.008 local terms energy: -157.669135 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -527.025590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.025590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.025590 (E_RNA) where: Base-Base interactions energy: -383.321 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.002 local terms energy: -143.702493 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -44.341 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -537.138832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.138832 (E_RNA) where: Base-Base interactions energy: -383.762 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.259 local terms energy: -153.118217 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -429.262751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.262751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.262751 (E_RNA) where: Base-Base interactions energy: -303.861 where: short stacking energy: -116.844 Base-Backbone interact. energy: 0.126 local terms energy: -126.879151 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -215.281327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.281327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.281327 (E_RNA) where: Base-Base interactions energy: -122.823 where: short stacking energy: -66.080 Base-Backbone interact. energy: 8.342 local terms energy: -100.800982 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -259.238605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.238605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.238605 (E_RNA) where: Base-Base interactions energy: -156.472 where: short stacking energy: -75.133 Base-Backbone interact. energy: -0.856 local terms energy: -102.171029 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -245.524312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.524312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.524312 (E_RNA) where: Base-Base interactions energy: -146.627 where: short stacking energy: -63.990 Base-Backbone interact. energy: -1.963 local terms energy: -96.935042 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -7.602 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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -565.731293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.731293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.731293 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.158 local terms energy: -163.570484 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -557.762847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.762847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.762847 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.001 local terms energy: -153.496493 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -545.207717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.207717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.207717 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.066 local terms energy: -157.386215 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -541.019066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.019066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.019066 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.008 local terms energy: -149.651245 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -527.895355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.895355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895355 (E_RNA) where: Base-Base interactions energy: -376.642 where: short stacking energy: -146.380 Base-Backbone interact. energy: -0.211 local terms energy: -151.041762 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -539.090826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.090826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.090826 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.002 local terms energy: -138.827582 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -426.625683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.625683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.625683 (E_RNA) where: Base-Base interactions energy: -322.800 where: short stacking energy: -125.848 Base-Backbone interact. energy: -0.078 local terms energy: -103.747070 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -275.726991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.726991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.726991 (E_RNA) where: Base-Base interactions energy: -175.402 where: short stacking energy: -77.248 Base-Backbone interact. energy: -0.134 local terms energy: -100.407122 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -237.640692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.640692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.640692 (E_RNA) where: Base-Base interactions energy: -150.370 where: short stacking energy: -72.708 Base-Backbone interact. energy: 1.517 local terms energy: -88.788450 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -8.724 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -237.613426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.613426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.613426 (E_RNA) where: Base-Base interactions energy: -153.133 where: short stacking energy: -74.389 Base-Backbone interact. energy: 1.925 local terms energy: -86.516605 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -580.297861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297861 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.220 local terms energy: -163.083209 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -557.205075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.205075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205075 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.007 local terms energy: -161.073590 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -562.583233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.583233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.583233 (E_RNA) where: Base-Base interactions energy: -397.611 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.153 local terms energy: -164.819429 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -25.122 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: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -539.380619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.380619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.380619 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.011 local terms energy: -143.889571 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -43.200 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: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -529.957416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.957416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.957416 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -147.950 Base-Backbone interact. energy: 0.033 local terms energy: -148.415698 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -21.579 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -527.394298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.394298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.394298 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -154.858 Base-Backbone interact. energy: 0.512 local terms energy: -146.737650 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -426.957777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.957777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.957777 (E_RNA) where: Base-Base interactions energy: -298.907 where: short stacking energy: -113.202 Base-Backbone interact. energy: -2.425 local terms energy: -125.626285 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -33.227 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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -284.648599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.648599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.648599 (E_RNA) where: Base-Base interactions energy: -182.889 where: short stacking energy: -76.217 Base-Backbone interact. energy: -1.228 local terms energy: -100.531526 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -223.425694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.425694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.425694 (E_RNA) where: Base-Base interactions energy: -131.222 where: short stacking energy: -60.200 Base-Backbone interact. energy: -0.917 local terms energy: -91.286054 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -3.394 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -247.197891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.197891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.197891 (E_RNA) where: Base-Base interactions energy: -146.366 where: short stacking energy: -70.098 Base-Backbone interact. energy: -0.570 local terms energy: -101.343598 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -568.896455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.896455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896455 (E_RNA) where: Base-Base interactions energy: -404.544 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.001 local terms energy: -164.351866 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.203 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -560.897944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897944 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.001 local terms energy: -161.864528 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -549.962782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962782 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.018 local terms energy: -158.555980 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -556.135303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.135303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.135303 (E_RNA) where: Base-Base interactions energy: -403.143 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.240 local terms energy: -152.752466 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -541.540574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540574 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -148.564 Base-Backbone interact. energy: 0.082 local terms energy: -161.340818 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -28.133 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -534.651114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.651114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.651114 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -151.234 Base-Backbone interact. energy: -0.001 local terms energy: -151.732327 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -429.347252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.347252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.347252 (E_RNA) where: Base-Base interactions energy: -303.330 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.274 local terms energy: -125.742554 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -225.139496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.139496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.139496 (E_RNA) where: Base-Base interactions energy: -133.579 where: short stacking energy: -68.118 Base-Backbone interact. energy: -0.094 local terms energy: -91.466957 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -261.669225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.669225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.669225 (E_RNA) where: Base-Base interactions energy: -160.063 where: short stacking energy: -68.324 Base-Backbone interact. energy: -0.624 local terms energy: -100.982558 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -251.909831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.909831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.909831 (E_RNA) where: Base-Base interactions energy: -177.403 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.660 local terms energy: -73.847143 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -568.158258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.158258 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.002 local terms energy: -167.684437 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -26.036 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -556.498535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.498535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.498535 (E_RNA) where: Base-Base interactions energy: -391.280 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.164 local terms energy: -165.054515 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.615 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: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -555.316096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.316096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.316096 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.010 local terms energy: -150.571711 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -548.603058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.603058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.603058 (E_RNA) where: Base-Base interactions energy: -400.482 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.011 local terms energy: -149.035119 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -534.777196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.777196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.777196 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.129 local terms energy: -147.782084 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.177 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: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -531.150220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.150220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.150220 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.070 local terms energy: -146.543536 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.704 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -412.495694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.495694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.495694 (E_RNA) where: Base-Base interactions energy: -288.711 where: short stacking energy: -106.549 Base-Backbone interact. energy: 0.944 local terms energy: -124.728845 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -31.629 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: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -218.357477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.357477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.357477 (E_RNA) where: Base-Base interactions energy: -122.481 where: short stacking energy: -60.805 Base-Backbone interact. energy: -0.341 local terms energy: -95.535227 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -295.336917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.336917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.336917 (E_RNA) where: Base-Base interactions energy: -201.081 where: short stacking energy: -79.001 Base-Backbone interact. energy: -0.020 local terms energy: -95.332179 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -229.257744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.257744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.257744 (E_RNA) where: Base-Base interactions energy: -137.273 where: short stacking energy: -63.180 Base-Backbone interact. energy: 1.557 local terms energy: -93.584774 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -565.267465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.267465 (E_RNA) where: Base-Base interactions energy: -395.863 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.125 local terms energy: -169.279397 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -53.360 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: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -559.237541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.237541 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.337 local terms energy: -162.774333 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -558.855136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855136 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.002 local terms energy: -162.977190 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -528.078642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.078642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078642 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.252 local terms energy: -140.443134 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -16.508 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -527.673918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.673918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.673918 (E_RNA) where: Base-Base interactions energy: -375.247 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.031 local terms energy: -152.396208 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -529.355591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.355591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.355591 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.284 local terms energy: -148.108860 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -424.100562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.100562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.100562 (E_RNA) where: Base-Base interactions energy: -315.504 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.451 local terms energy: -109.044116 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -264.974506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.974506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.974506 (E_RNA) where: Base-Base interactions energy: -169.914 where: short stacking energy: -68.454 Base-Backbone interact. energy: -0.314 local terms energy: -96.028130 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -228.450231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.450231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.450231 (E_RNA) where: Base-Base interactions energy: -125.097 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.428 local terms energy: -102.925337 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -2.717 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: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -236.674451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.674451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.674451 (E_RNA) where: Base-Base interactions energy: -143.632 where: short stacking energy: -67.092 Base-Backbone interact. energy: 0.631 local terms energy: -93.673219 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -568.743336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.743336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.743336 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.009 local terms energy: -170.086674 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -555.480671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.480671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.480671 (E_RNA) where: Base-Base interactions energy: -395.166 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.009 local terms energy: -160.305203 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -550.913799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.913799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.913799 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.582 local terms energy: -157.374601 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -21.006 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: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -541.544215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544215 (E_RNA) where: Base-Base interactions energy: -380.589 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.280 local terms energy: -160.674620 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -539.971717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.971717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.971717 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.285 local terms energy: -149.087076 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.803 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -527.012961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.012961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.012961 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.123 local terms energy: -151.426750 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -417.203825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.203825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.203825 (E_RNA) where: Base-Base interactions energy: -287.834 where: short stacking energy: -112.963 Base-Backbone interact. energy: -1.437 local terms energy: -127.932082 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -258.226561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.226561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.226561 (E_RNA) where: Base-Base interactions energy: -159.663 where: short stacking energy: -69.154 Base-Backbone interact. energy: 0.045 local terms energy: -98.607997 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -247.128025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.128025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.128025 (E_RNA) where: Base-Base interactions energy: -148.284 where: short stacking energy: -62.642 Base-Backbone interact. energy: -1.061 local terms energy: -97.783463 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -8.977 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: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -210.292182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.292182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.292182 (E_RNA) where: Base-Base interactions energy: -129.446 where: short stacking energy: -58.053 Base-Backbone interact. energy: -1.593 local terms energy: -79.452164 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -560.813859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.813859 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.005 local terms energy: -161.730993 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -565.837854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837854 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.002 local terms energy: -162.193831 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -550.193292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.193292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.193292 (E_RNA) where: Base-Base interactions energy: -389.846 where: short stacking energy: -149.011 Base-Backbone interact. energy: -0.051 local terms energy: -160.296408 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -552.118223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.118223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118223 (E_RNA) where: Base-Base interactions energy: -397.278 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.059 local terms energy: -154.781727 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -50.817 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -539.771139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.771139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.771139 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.122 local terms energy: -153.881429 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -521.712246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.712246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.712246 (E_RNA) where: Base-Base interactions energy: -378.436 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.001 local terms energy: -143.275804 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -21.806 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: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -404.715509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.715509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.715509 (E_RNA) where: Base-Base interactions energy: -287.569 where: short stacking energy: -108.069 Base-Backbone interact. energy: -0.915 local terms energy: -116.231631 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -265.360549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.360549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.360549 (E_RNA) where: Base-Base interactions energy: -170.523 where: short stacking energy: -86.131 Base-Backbone interact. energy: 3.130 local terms energy: -97.967823 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -231.919947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.919947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.919947 (E_RNA) where: Base-Base interactions energy: -143.944 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.798 local terms energy: -87.177157 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -230.838712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.838712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.838712 (E_RNA) where: Base-Base interactions energy: -147.411 where: short stacking energy: -51.540 Base-Backbone interact. energy: 0.395 local terms energy: -83.823241 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -568.633030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.633030 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.001 local terms energy: -157.265260 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.050 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: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -559.907923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.907923 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.080 local terms energy: -154.792769 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -52.129 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -550.099646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099646 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -151.838 Base-Backbone interact. energy: -0.003 local terms energy: -159.814464 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -545.499150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499150 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.023 local terms energy: -153.811763 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -526.766493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.766493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.766493 (E_RNA) where: Base-Base interactions energy: -390.512 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.007 local terms energy: -136.248435 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -527.719149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.719149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.719149 (E_RNA) where: Base-Base interactions energy: -379.971 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.181 local terms energy: -147.566795 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -415.050398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.050398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.050398 (E_RNA) where: Base-Base interactions energy: -299.386 where: short stacking energy: -114.765 Base-Backbone interact. energy: -0.988 local terms energy: -114.676585 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -32.361 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: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -247.660839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.660839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.660839 (E_RNA) where: Base-Base interactions energy: -163.420 where: short stacking energy: -75.597 Base-Backbone interact. energy: -0.249 local terms energy: -84.254533 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -242.090141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.090141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.090141 (E_RNA) where: Base-Base interactions energy: -150.116 where: short stacking energy: -56.152 Base-Backbone interact. energy: -0.616 local terms energy: -91.358472 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -241.809976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.809976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.809976 (E_RNA) where: Base-Base interactions energy: -157.614 where: short stacking energy: -68.074 Base-Backbone interact. energy: -1.268 local terms energy: -82.928276 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -575.238893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.238893 (E_RNA) where: Base-Base interactions energy: -405.532 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.001 local terms energy: -169.706632 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -553.707784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.707784 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.001 local terms energy: -154.898309 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -23.565 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -545.569000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.569000 (E_RNA) where: Base-Base interactions energy: -393.615 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.042 local terms energy: -151.911923 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -534.904422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.904422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.904422 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.005 local terms energy: -137.931256 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -537.982326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.982326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.982326 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.020 local terms energy: -150.527180 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -527.435740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.435740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.435740 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.052 local terms energy: -152.614934 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -405.040968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.040968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.040968 (E_RNA) where: Base-Base interactions energy: -290.442 where: short stacking energy: -117.471 Base-Backbone interact. energy: 0.085 local terms energy: -114.684109 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -247.762376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.762376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.762376 (E_RNA) where: Base-Base interactions energy: -155.942 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.904 local terms energy: -90.916613 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -13.408 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: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -225.494699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.494699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.494699 (E_RNA) where: Base-Base interactions energy: -110.367 where: short stacking energy: -58.968 Base-Backbone interact. energy: -0.466 local terms energy: -114.661525 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -11.698 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: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -239.242993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.242993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.242993 (E_RNA) where: Base-Base interactions energy: -148.477 where: short stacking energy: -62.130 Base-Backbone interact. energy: -0.298 local terms energy: -90.468256 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -8.343 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -560.251897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.251897 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.156 local terms energy: -164.226001 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -563.769474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.769474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.769474 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.043 local terms energy: -162.269118 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -553.476012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.476012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476012 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.001 local terms energy: -159.093121 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -24.090 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: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -548.393310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.393310 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.001 local terms energy: -159.109696 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.241 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: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -547.093291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.093291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093291 (E_RNA) where: Base-Base interactions energy: -388.383 where: short stacking energy: -154.525 Base-Backbone interact. energy: 0.875 local terms energy: -159.585031 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -51.119 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -534.386587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.386587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.386587 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.001 local terms energy: -148.983304 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -414.853061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.853061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.853061 (E_RNA) where: Base-Base interactions energy: -284.951 where: short stacking energy: -115.503 Base-Backbone interact. energy: -1.285 local terms energy: -128.616830 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -257.931702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.931702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.931702 (E_RNA) where: Base-Base interactions energy: -149.977 where: short stacking energy: -64.921 Base-Backbone interact. energy: -1.487 local terms energy: -106.884075 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -246.994696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.994696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.994696 (E_RNA) where: Base-Base interactions energy: -141.585 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.921 local terms energy: -104.487987 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -18.474 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -239.828226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.828226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.828226 (E_RNA) where: Base-Base interactions energy: -140.643 where: short stacking energy: -61.115 Base-Backbone interact. energy: -0.528 local terms energy: -98.657704 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -12.081 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: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -572.713379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.713379 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.002 local terms energy: -167.923744 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -28.242 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: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -569.661619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661619 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.003 local terms energy: -163.606138 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -545.359723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.359723 (E_RNA) where: Base-Base interactions energy: -391.030 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.001 local terms energy: -154.744912 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -24.868 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: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -551.264756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.264756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264756 (E_RNA) where: Base-Base interactions energy: -393.196 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.208 local terms energy: -157.861294 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.955 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: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -536.847942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.847942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847942 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.001 local terms energy: -145.963408 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.498 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -534.512467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.512467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.512467 (E_RNA) where: Base-Base interactions energy: -388.244 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.127 local terms energy: -146.141325 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.053 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: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -405.129878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.129878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.129878 (E_RNA) where: Base-Base interactions energy: -280.602 where: short stacking energy: -113.334 Base-Backbone interact. energy: 0.485 local terms energy: -125.013067 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -271.567702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.567702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.567702 (E_RNA) where: Base-Base interactions energy: -173.751 where: short stacking energy: -85.710 Base-Backbone interact. energy: -0.857 local terms energy: -96.960446 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -267.676803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.676803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.676803 (E_RNA) where: Base-Base interactions energy: -178.655 where: short stacking energy: -74.247 Base-Backbone interact. energy: -0.924 local terms energy: -89.665552 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -215.733838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.733838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.733838 (E_RNA) where: Base-Base interactions energy: -130.226 where: short stacking energy: -63.564 Base-Backbone interact. energy: -1.056 local terms energy: -84.451887 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -561.389304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.389304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389304 (E_RNA) where: Base-Base interactions energy: -399.227 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.243 local terms energy: -161.919247 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -24.999 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: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -568.054045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.054045 (E_RNA) where: Base-Base interactions energy: -400.585 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.004 local terms energy: -167.465283 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.692 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -552.597039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597039 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.002 local terms energy: -148.620379 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -549.953905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.953905 (E_RNA) where: Base-Base interactions energy: -389.072 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.001 local terms energy: -160.881527 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -526.456096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.456096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456096 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.003 local terms energy: -157.680771 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.381 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: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -527.963882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.963882 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -147.038 Base-Backbone interact. energy: 0.154 local terms energy: -148.276653 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -396.681649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.681649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.681649 (E_RNA) where: Base-Base interactions energy: -285.908 where: short stacking energy: -106.137 Base-Backbone interact. energy: -0.921 local terms energy: -109.852577 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -253.778040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.778040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.778040 (E_RNA) where: Base-Base interactions energy: -154.869 where: short stacking energy: -66.813 Base-Backbone interact. energy: 0.163 local terms energy: -99.071915 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -252.276154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.276154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.276154 (E_RNA) where: Base-Base interactions energy: -148.322 where: short stacking energy: -57.224 Base-Backbone interact. energy: -0.290 local terms energy: -103.663866 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -5.208 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: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -258.644543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.644543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.644543 (E_RNA) where: Base-Base interactions energy: -166.260 where: short stacking energy: -74.293 Base-Backbone interact. energy: -0.294 local terms energy: -92.089709 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -10.135 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -574.401092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401092 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.001 local terms energy: -161.627294 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -564.164577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.164577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.164577 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.023 local terms energy: -168.141064 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -48.906 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -551.562636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.562636 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.001 local terms energy: -159.712093 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -550.410775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.410775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.410775 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.006 local terms energy: -149.344348 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.839 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -534.754460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.754460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.754460 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -149.927 Base-Backbone interact. energy: 0.394 local terms energy: -151.594538 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -435.979767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.979767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.979767 (E_RNA) where: Base-Base interactions energy: -315.037 where: short stacking energy: -114.301 Base-Backbone interact. energy: -2.152 local terms energy: -118.791376 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -28.520 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: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -512.483693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.483693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.483693 (E_RNA) where: Base-Base interactions energy: -362.783 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.045 local terms energy: -149.801725 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -301.029679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.029679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.029679 (E_RNA) where: Base-Base interactions energy: -189.731 where: short stacking energy: -86.386 Base-Backbone interact. energy: -0.053 local terms energy: -111.246035 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -242.742123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.742123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.742123 (E_RNA) where: Base-Base interactions energy: -138.166 where: short stacking energy: -72.188 Base-Backbone interact. energy: -1.132 local terms energy: -103.444594 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -236.028701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.028701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.028701 (E_RNA) where: Base-Base interactions energy: -134.489 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.340 local terms energy: -101.198731 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -564.005208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.005208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.005208 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.017 local terms energy: -164.188046 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -559.239093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.239093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239093 (E_RNA) where: Base-Base interactions energy: -391.466 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.064 local terms energy: -167.708954 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.584 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -547.786623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.786623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.786623 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.040 local terms energy: -161.918212 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -549.628954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.628954 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.012 local terms energy: -149.360901 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.651 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -544.428071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.428071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.428071 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -151.435 Base-Backbone interact. energy: -0.003 local terms energy: -150.986727 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -422.448720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.448720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.448720 (E_RNA) where: Base-Base interactions energy: -301.771 where: short stacking energy: -115.198 Base-Backbone interact. energy: 0.245 local terms energy: -121.726742 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -504.754117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.754117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754117 (E_RNA) where: Base-Base interactions energy: -364.121 where: short stacking energy: -141.294 Base-Backbone interact. energy: 1.480 local terms energy: -142.112538 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.533 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -263.096926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.096926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.096926 (E_RNA) where: Base-Base interactions energy: -167.566 where: short stacking energy: -84.981 Base-Backbone interact. energy: 0.232 local terms energy: -96.507170 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -269.604506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.604506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.604506 (E_RNA) where: Base-Base interactions energy: -166.686 where: short stacking energy: -66.688 Base-Backbone interact. energy: -0.717 local terms energy: -102.201287 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -225.656257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.656257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.656257 (E_RNA) where: Base-Base interactions energy: -132.898 where: short stacking energy: -60.779 Base-Backbone interact. energy: -0.214 local terms energy: -92.543640 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -570.293490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.293490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.293490 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.003 local terms energy: -165.551314 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -25.023 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -570.606654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.606654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.606654 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.003 local terms energy: -175.393763 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -48.861 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -547.095722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.095722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.095722 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.180 local terms energy: -145.351135 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -18.457 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -549.469998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469998 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.002 local terms energy: -164.843735 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -538.837858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837858 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.000 local terms energy: -158.928296 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -523.294917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.294917 (E_RNA) where: Base-Base interactions energy: -389.598 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.002 local terms energy: -133.694494 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.161 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: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -411.639310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.639310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.639310 (E_RNA) where: Base-Base interactions energy: -284.547 where: short stacking energy: -115.051 Base-Backbone interact. energy: 1.782 local terms energy: -128.873776 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -259.736752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.736752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.736752 (E_RNA) where: Base-Base interactions energy: -148.224 where: short stacking energy: -61.818 Base-Backbone interact. energy: -0.035 local terms energy: -111.477636 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -9.969 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -271.402024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.402024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.402024 (E_RNA) where: Base-Base interactions energy: -166.306 where: short stacking energy: -67.388 Base-Backbone interact. energy: -0.241 local terms energy: -104.855487 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -12.295 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: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -238.496911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.496911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.496911 (E_RNA) where: Base-Base interactions energy: -130.351 where: short stacking energy: -57.784 Base-Backbone interact. energy: 0.202 local terms energy: -108.347696 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -562.022866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022866 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.001 local terms energy: -159.606783 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -573.341666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341666 (E_RNA) where: Base-Base interactions energy: -404.271 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.007 local terms energy: -169.064122 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.282 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: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -548.669048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.669048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669048 (E_RNA) where: Base-Base interactions energy: -382.983 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.017 local terms energy: -165.669492 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -545.141946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.141946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.141946 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.508 local terms energy: -158.384160 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.101 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: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -536.151625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.151625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151625 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.002 local terms energy: -142.632179 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.739 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -526.336326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.336326 (E_RNA) where: Base-Base interactions energy: -379.081 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.042 local terms energy: -147.213262 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -24.599 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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -404.898825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.898825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.898825 (E_RNA) where: Base-Base interactions energy: -289.063 where: short stacking energy: -108.035 Base-Backbone interact. energy: -0.583 local terms energy: -115.252680 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -21.323 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -262.389738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.389738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.389738 (E_RNA) where: Base-Base interactions energy: -175.445 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.275 local terms energy: -88.057329 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -243.147718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.147718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.147718 (E_RNA) where: Base-Base interactions energy: -151.532 where: short stacking energy: -71.236 Base-Backbone interact. energy: 0.189 local terms energy: -91.805270 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -13.202 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -246.123421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.123421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.123421 (E_RNA) where: Base-Base interactions energy: -151.192 where: short stacking energy: -62.609 Base-Backbone interact. energy: -0.366 local terms energy: -94.565033 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -565.024550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024550 (E_RNA) where: Base-Base interactions energy: -400.102 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.160 local terms energy: -164.762985 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -558.752970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.752970 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.001 local terms energy: -158.421223 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.087 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -543.770005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.770005 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -152.276 Base-Backbone interact. energy: 0.351 local terms energy: -153.290658 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -22.005 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: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -550.152845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.152845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152845 (E_RNA) where: Base-Base interactions energy: -396.233 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.042 local terms energy: -153.877682 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.064 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -539.063728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.063728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063728 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.097 local terms energy: -155.977699 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -511.838914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.838914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.838914 (E_RNA) where: Base-Base interactions energy: -379.681 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.291 local terms energy: -131.866942 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -395.540234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.540234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.540234 (E_RNA) where: Base-Base interactions energy: -277.414 where: short stacking energy: -101.366 Base-Backbone interact. energy: -0.553 local terms energy: -118.132462 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -248.362285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.362285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.362285 (E_RNA) where: Base-Base interactions energy: -165.380 where: short stacking energy: -84.105 Base-Backbone interact. energy: -1.377 local terms energy: -84.715870 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -245.260103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.260103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260103 (E_RNA) where: Base-Base interactions energy: -158.161 where: short stacking energy: -69.276 Base-Backbone interact. energy: -1.235 local terms energy: -85.863291 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -227.236212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.236212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.236212 (E_RNA) where: Base-Base interactions energy: -132.847 where: short stacking energy: -52.896 Base-Backbone interact. energy: -0.337 local terms energy: -94.877998 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -561.943579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.943579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943579 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.162 local terms energy: -159.507375 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -52.239 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -544.544572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544572 (E_RNA) where: Base-Base interactions energy: -391.343 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.125 local terms energy: -153.076879 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -553.314020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314020 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.001 local terms energy: -153.807540 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -51.213 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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -548.076147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.076147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.076147 (E_RNA) where: Base-Base interactions energy: -386.426 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.137 local terms energy: -161.513060 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -526.227736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.227736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.227736 (E_RNA) where: Base-Base interactions energy: -381.648 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.163 local terms energy: -144.416865 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -531.946309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.946309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.946309 (E_RNA) where: Base-Base interactions energy: -379.728 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.816 local terms energy: -151.402440 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -385.068870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.068870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.068870 (E_RNA) where: Base-Base interactions energy: -264.440 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.324 local terms energy: -120.304786 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -257.025623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.025623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.025623 (E_RNA) where: Base-Base interactions energy: -160.712 where: short stacking energy: -74.875 Base-Backbone interact. energy: -0.779 local terms energy: -95.535307 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -215.665821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.665821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.665821 (E_RNA) where: Base-Base interactions energy: -121.838 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.620 local terms energy: -93.207121 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -4.573 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: 218 Temperature: 1.350000 Total energy: -236.347896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.347896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.347896 (E_RNA) where: Base-Base interactions energy: -138.817 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.629 local terms energy: -96.902520 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -9.673 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -574.735983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.735983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.735983 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.004 local terms energy: -162.193229 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -554.053013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.053013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.053013 (E_RNA) where: Base-Base interactions energy: -398.474 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.006 local terms energy: -155.572640 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -537.906787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.906787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.906787 (E_RNA) where: Base-Base interactions energy: -388.532 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.109 local terms energy: -149.265835 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.992 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: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -537.851556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.851556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.851556 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.413 local terms energy: -145.780412 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -44.478 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -530.841994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.841994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.841994 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -149.744 Base-Backbone interact. energy: -0.165 local terms energy: -150.895427 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -526.474108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.474108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.474108 (E_RNA) where: Base-Base interactions energy: -381.000 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.369 local terms energy: -145.105105 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -378.840943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.840943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.840943 (E_RNA) where: Base-Base interactions energy: -258.522 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.437 local terms energy: -119.882594 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -258.720121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.720121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.720121 (E_RNA) where: Base-Base interactions energy: -157.033 where: short stacking energy: -66.711 Base-Backbone interact. energy: -0.705 local terms energy: -100.982106 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -223.370642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.370642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.370642 (E_RNA) where: Base-Base interactions energy: -131.106 where: short stacking energy: -56.984 Base-Backbone interact. energy: -0.462 local terms energy: -91.803210 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -7.588 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: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -211.944501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.944501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.944501 (E_RNA) where: Base-Base interactions energy: -119.222 where: short stacking energy: -57.552 Base-Backbone interact. energy: 0.321 local terms energy: -93.042992 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -4.060 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: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -562.282413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.282413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.282413 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.369 local terms energy: -161.437085 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -562.303865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.303865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.303865 (E_RNA) where: Base-Base interactions energy: -402.162 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.058 local terms energy: -160.083265 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -550.123739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.123739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123739 (E_RNA) where: Base-Base interactions energy: -393.589 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.005 local terms energy: -156.529395 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -518.930685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.930685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.930685 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.152 local terms energy: -135.834524 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -548.011596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.011596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011596 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.004 local terms energy: -156.106102 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.283 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -531.370518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370518 (E_RNA) where: Base-Base interactions energy: -386.114 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.176 local terms energy: -145.080161 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -376.185115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.185115 (E_RNA) where: Base-Base interactions energy: -264.926 where: short stacking energy: -106.064 Base-Backbone interact. energy: -0.752 local terms energy: -111.407457 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -290.283576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.283576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.283576 (E_RNA) where: Base-Base interactions energy: -186.709 where: short stacking energy: -82.586 Base-Backbone interact. energy: -0.292 local terms energy: -103.283357 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -15.104 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: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -240.895186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.895186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.895186 (E_RNA) where: Base-Base interactions energy: -144.866 where: short stacking energy: -60.903 Base-Backbone interact. energy: -0.502 local terms energy: -96.823321 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -206.874499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.874499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.874499 (E_RNA) where: Base-Base interactions energy: -125.040 where: short stacking energy: -55.466 Base-Backbone interact. energy: 0.179 local terms energy: -82.045622 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -566.487575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.487575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.487575 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.142 local terms energy: -163.829036 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -562.833061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.833061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833061 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.000 local terms energy: -161.915765 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -559.610894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.610894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610894 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -157.865 Base-Backbone interact. energy: 0.112 local terms energy: -163.096861 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -553.836413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.836413 (E_RNA) where: Base-Base interactions energy: -388.619 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.002 local terms energy: -165.215214 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.562 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: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -534.841884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.841884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.841884 (E_RNA) where: Base-Base interactions energy: -384.471 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.003 local terms energy: -150.368120 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -527.342099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.342099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.342099 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -149.207 Base-Backbone interact. energy: 1.318 local terms energy: -147.496848 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.892 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -439.366021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.366021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.366021 (E_RNA) where: Base-Base interactions energy: -322.285 where: short stacking energy: -125.244 Base-Backbone interact. energy: 0.808 local terms energy: -117.938688 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -294.438784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.438784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.438784 (E_RNA) where: Base-Base interactions energy: -184.399 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.223 local terms energy: -109.816808 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -260.071800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.071800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.071800 (E_RNA) where: Base-Base interactions energy: -157.205 where: short stacking energy: -76.659 Base-Backbone interact. energy: -0.099 local terms energy: -102.767668 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -216.599874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.599874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.599874 (E_RNA) where: Base-Base interactions energy: -123.677 where: short stacking energy: -58.637 Base-Backbone interact. energy: -0.922 local terms energy: -92.001261 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -7.938 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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -564.869917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.869917 (E_RNA) where: Base-Base interactions energy: -399.560 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.000 local terms energy: -165.309888 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -549.929180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.929180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.929180 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.244 local terms energy: -159.125958 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.102 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: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -553.746486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.746486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.746486 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.014 local terms energy: -159.268883 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -537.071304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.071304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.071304 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.007 local terms energy: -143.053822 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -16.720 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: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -527.468042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.468042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.468042 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -143.416 Base-Backbone interact. energy: -0.123 local terms energy: -151.164674 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -527.662330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.662330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.662330 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.065 local terms energy: -150.587802 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.877 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: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -410.528707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.528707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.528707 (E_RNA) where: Base-Base interactions energy: -300.309 where: short stacking energy: -119.873 Base-Backbone interact. energy: -0.498 local terms energy: -109.836973 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -245.785691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.785691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.785691 (E_RNA) where: Base-Base interactions energy: -141.494 where: short stacking energy: -61.796 Base-Backbone interact. energy: -1.095 local terms energy: -103.196708 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -227.577946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.577946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.577946 (E_RNA) where: Base-Base interactions energy: -133.680 where: short stacking energy: -62.305 Base-Backbone interact. energy: 0.999 local terms energy: -94.897078 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -8.553 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -248.347599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.347599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.347599 (E_RNA) where: Base-Base interactions energy: -141.283 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.318 local terms energy: -106.747368 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -568.939928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.939928 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.486 local terms energy: -173.132559 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -563.707100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707100 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.003 local terms energy: -158.196099 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -551.324318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.324318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324318 (E_RNA) where: Base-Base interactions energy: -383.562 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.002 local terms energy: -167.760905 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -26.114 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -551.224732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.224732 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.003 local terms energy: -158.257709 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -544.465352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465352 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.001 local terms energy: -149.626394 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -531.076532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.076532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.076532 (E_RNA) where: Base-Base interactions energy: -374.937 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.012 local terms energy: -156.127647 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -21.541 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -404.167754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.167754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.167754 (E_RNA) where: Base-Base interactions energy: -294.625 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.007 local terms energy: -109.644109 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -244.203103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.203103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.203103 (E_RNA) where: Base-Base interactions energy: -152.243 where: short stacking energy: -71.972 Base-Backbone interact. energy: 0.111 local terms energy: -92.105411 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -241.483959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.483959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.483959 (E_RNA) where: Base-Base interactions energy: -140.827 where: short stacking energy: -56.405 Base-Backbone interact. energy: -1.307 local terms energy: -99.349526 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -237.598681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.598681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.598681 (E_RNA) where: Base-Base interactions energy: -140.758 where: short stacking energy: -61.333 Base-Backbone interact. energy: 0.753 local terms energy: -97.593874 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -9.770 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -572.820227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.820227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.820227 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.059 local terms energy: -166.646470 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.388 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -566.952700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.952700 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.001 local terms energy: -164.352371 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -554.430327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.430327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.430327 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.004 local terms energy: -157.739952 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -549.117622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.117622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117622 (E_RNA) where: Base-Base interactions energy: -396.779 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.006 local terms energy: -152.332288 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -537.715576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.715576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.715576 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.587 local terms energy: -149.060856 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -516.515674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.515674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.515674 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.124 local terms energy: -132.844631 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -410.572848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.572848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.572848 (E_RNA) where: Base-Base interactions energy: -292.565 where: short stacking energy: -119.712 Base-Backbone interact. energy: 0.130 local terms energy: -118.137748 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -28.599 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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -257.989399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.989399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.989399 (E_RNA) where: Base-Base interactions energy: -168.725 where: short stacking energy: -72.655 Base-Backbone interact. energy: 1.357 local terms energy: -90.621010 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -8.364 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -215.092213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.092213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.092213 (E_RNA) where: Base-Base interactions energy: -129.110 where: short stacking energy: -59.772 Base-Backbone interact. energy: -0.920 local terms energy: -85.081285 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -16.279 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: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -254.404922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.404922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.404922 (E_RNA) where: Base-Base interactions energy: -158.352 where: short stacking energy: -67.102 Base-Backbone interact. energy: 1.077 local terms energy: -97.129547 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -579.030077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030077 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.002 local terms energy: -167.549050 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.092 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -558.341763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.341763 (E_RNA) where: Base-Base interactions energy: -401.938 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.003 local terms energy: -156.400593 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -552.463093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.463093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463093 (E_RNA) where: Base-Base interactions energy: -394.878 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.000 local terms energy: -157.584196 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -531.885586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.885586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.885586 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.002 local terms energy: -149.227970 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -24.539 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: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -533.210666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.210666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.210666 (E_RNA) where: Base-Base interactions energy: -376.870 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.244 local terms energy: -156.096612 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -538.495604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.495604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.495604 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.000 local terms energy: -152.769836 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -21.036 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -404.321764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.321764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.321764 (E_RNA) where: Base-Base interactions energy: -296.239 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.721 local terms energy: -107.362265 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -264.218130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.218130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.218130 (E_RNA) where: Base-Base interactions energy: -169.619 where: short stacking energy: -54.667 Base-Backbone interact. energy: -1.585 local terms energy: -93.014473 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -250.675160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.675160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.675160 (E_RNA) where: Base-Base interactions energy: -148.458 where: short stacking energy: -62.093 Base-Backbone interact. energy: -0.402 local terms energy: -101.815674 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -6.273 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: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -243.465142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.465142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.465142 (E_RNA) where: Base-Base interactions energy: -156.197 where: short stacking energy: -79.120 Base-Backbone interact. energy: 0.067 local terms energy: -87.335184 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -572.687823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687823 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.005 local terms energy: -158.420718 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -559.456666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.456666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456666 (E_RNA) where: Base-Base interactions energy: -392.433 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.012 local terms energy: -167.011867 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -26.921 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -559.030637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030637 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.005 local terms energy: -159.920764 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -541.272539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.272539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272539 (E_RNA) where: Base-Base interactions energy: -392.719 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.001 local terms energy: -148.552217 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.058 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -547.606127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.606127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.606127 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.253 local terms energy: -156.722544 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -528.664886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.664886 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -143.270 Base-Backbone interact. energy: -0.040 local terms energy: -145.453185 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.579 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -412.103995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.103995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.103995 (E_RNA) where: Base-Base interactions energy: -294.394 where: short stacking energy: -109.856 Base-Backbone interact. energy: -0.624 local terms energy: -117.810255 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -239.917315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.917315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.917315 (E_RNA) where: Base-Base interactions energy: -142.638 where: short stacking energy: -70.476 Base-Backbone interact. energy: -0.833 local terms energy: -97.783213 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -11.323 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -240.315338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.315338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.315338 (E_RNA) where: Base-Base interactions energy: -140.072 where: short stacking energy: -61.729 Base-Backbone interact. energy: -1.185 local terms energy: -100.236704 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -232.663576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.663576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.663576 (E_RNA) where: Base-Base interactions energy: -140.192 where: short stacking energy: -68.333 Base-Backbone interact. energy: -1.687 local terms energy: -90.784770 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -569.914869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.914869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914869 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.156 local terms energy: -164.664311 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -552.366251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.366251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366251 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.237 local terms energy: -160.762450 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -546.936570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.936570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.936570 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.003 local terms energy: -154.849217 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -541.341167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.341167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.341167 (E_RNA) where: Base-Base interactions energy: -388.107 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.001 local terms energy: -153.234098 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -522.350198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350198 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.285 local terms energy: -144.272414 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -526.017999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.017999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.017999 (E_RNA) where: Base-Base interactions energy: -383.521 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.057 local terms energy: -142.439284 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -43.598 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -418.602919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.602919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.602919 (E_RNA) where: Base-Base interactions energy: -291.996 where: short stacking energy: -108.902 Base-Backbone interact. energy: -0.600 local terms energy: -126.006683 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -249.330120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.330120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.330120 (E_RNA) where: Base-Base interactions energy: -148.743 where: short stacking energy: -67.231 Base-Backbone interact. energy: 0.421 local terms energy: -101.008781 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -230.298431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.298431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.298431 (E_RNA) where: Base-Base interactions energy: -135.824 where: short stacking energy: -60.231 Base-Backbone interact. energy: -1.670 local terms energy: -94.038321 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -240.666570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.666570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.666570 (E_RNA) where: Base-Base interactions energy: -134.648 where: short stacking energy: -58.786 Base-Backbone interact. energy: -0.246 local terms energy: -105.773339 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -9.639 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -564.830506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.830506 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.000 local terms energy: -160.876390 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -559.662818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.662818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662818 (E_RNA) where: Base-Base interactions energy: -399.160 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.061 local terms energy: -160.442601 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -553.377914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.377914 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.001 local terms energy: -146.435085 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.982 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: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -543.926521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.926521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926521 (E_RNA) where: Base-Base interactions energy: -390.762 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.003 local terms energy: -153.161234 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.920 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: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -539.081826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.081826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.081826 (E_RNA) where: Base-Base interactions energy: -390.421 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.005 local terms energy: -148.655242 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -45.300 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: 228 Temperature: 1.150000 Total energy: -511.069905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.069905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.069905 (E_RNA) where: Base-Base interactions energy: -364.989 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.017 local terms energy: -146.064601 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -22.422 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -414.090665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.090665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.090665 (E_RNA) where: Base-Base interactions energy: -296.857 where: short stacking energy: -107.973 Base-Backbone interact. energy: -1.407 local terms energy: -119.027424 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -266.323094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.323094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.323094 (E_RNA) where: Base-Base interactions energy: -181.519 where: short stacking energy: -82.193 Base-Backbone interact. energy: 2.145 local terms energy: -88.013604 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -239.741053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.741053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.741053 (E_RNA) where: Base-Base interactions energy: -145.595 where: short stacking energy: -64.264 Base-Backbone interact. energy: 3.311 local terms energy: -97.698408 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -219.526045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.526045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.526045 (E_RNA) where: Base-Base interactions energy: -119.948 where: short stacking energy: -44.175 Base-Backbone interact. energy: -0.457 local terms energy: -99.120634 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -564.992948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.992948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.992948 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.575 local terms energy: -167.958360 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -25.012 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: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -564.287826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.287826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.287826 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.016 local terms energy: -162.998600 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -552.213701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.213701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.213701 (E_RNA) where: Base-Base interactions energy: -389.559 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.280 local terms energy: -162.373901 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -533.506066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.506066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.506066 (E_RNA) where: Base-Base interactions energy: -381.775 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.024 local terms energy: -151.707222 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -20.208 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -528.117132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.117132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.117132 (E_RNA) where: Base-Base interactions energy: -388.253 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.004 local terms energy: -139.860726 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -46.324 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -524.474144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.474144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.474144 (E_RNA) where: Base-Base interactions energy: -371.878 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.011 local terms energy: -152.585784 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -416.116441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.116441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.116441 (E_RNA) where: Base-Base interactions energy: -296.578 where: short stacking energy: -119.128 Base-Backbone interact. energy: -1.145 local terms energy: -118.393487 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -27.791 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: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -256.102503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.102503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.102503 (E_RNA) where: Base-Base interactions energy: -153.905 where: short stacking energy: -58.057 Base-Backbone interact. energy: -0.445 local terms energy: -101.753164 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -7.532 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -246.549073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.549073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.549073 (E_RNA) where: Base-Base interactions energy: -152.278 where: short stacking energy: -69.225 Base-Backbone interact. energy: -0.745 local terms energy: -93.526662 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -14.869 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: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -223.741473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.741473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.741473 (E_RNA) where: Base-Base interactions energy: -127.902 where: short stacking energy: -63.575 Base-Backbone interact. energy: -0.430 local terms energy: -95.409635 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -8.152 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -576.952016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.952016 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.157 local terms energy: -172.896911 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -561.968278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.968278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.968278 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.005 local terms energy: -156.046408 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -563.753184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.753184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753184 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.000 local terms energy: -162.636089 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -546.768440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.768440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.768440 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.002 local terms energy: -149.096763 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.872 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -531.913044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.913044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.913044 (E_RNA) where: Base-Base interactions energy: -393.170 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.617 local terms energy: -138.125689 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -522.807285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.807285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.807285 (E_RNA) where: Base-Base interactions energy: -381.709 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.425 local terms energy: -140.673750 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -16.885 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -412.860364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.860364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.860364 (E_RNA) where: Base-Base interactions energy: -296.961 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.953 local terms energy: -114.946752 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -263.077506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.077506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.077506 (E_RNA) where: Base-Base interactions energy: -152.308 where: short stacking energy: -62.470 Base-Backbone interact. energy: -1.038 local terms energy: -109.730962 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -14.008 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: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -252.878311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.878311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.878311 (E_RNA) where: Base-Base interactions energy: -170.193 where: short stacking energy: -71.991 Base-Backbone interact. energy: -0.936 local terms energy: -81.749342 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -241.374063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.374063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.374063 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -69.844 Base-Backbone interact. energy: 2.530 local terms energy: -104.502253 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -15.444 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: 231 Temperature: 0.900000 Total energy: -574.393135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.393135 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.007 local terms energy: -167.264356 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -52.094 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: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -552.611503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.611503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611503 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.001 local terms energy: -156.142609 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -46.158 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -559.000285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.000285 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.001 local terms energy: -160.364575 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.815 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -554.285500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.285500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.285500 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.281 local terms energy: -150.796967 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -50.908 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -532.566747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.566747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.566747 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -145.552 Base-Backbone interact. energy: -0.012 local terms energy: -151.841919 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -514.704836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.704836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.704836 (E_RNA) where: Base-Base interactions energy: -372.824 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.044 local terms energy: -141.836983 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -427.294408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.294408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.294408 (E_RNA) where: Base-Base interactions energy: -288.428 where: short stacking energy: -111.509 Base-Backbone interact. energy: -2.006 local terms energy: -136.859589 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -20.423 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: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -257.369494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.369494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.369494 (E_RNA) where: Base-Base interactions energy: -144.516 where: short stacking energy: -66.142 Base-Backbone interact. energy: -1.701 local terms energy: -112.295735 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -13.105 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -265.937743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.937743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.937743 (E_RNA) where: Base-Base interactions energy: -167.984 where: short stacking energy: -83.393 Base-Backbone interact. energy: -0.884 local terms energy: -97.069983 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -234.605986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.605986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.605986 (E_RNA) where: Base-Base interactions energy: -138.309 where: short stacking energy: -58.394 Base-Backbone interact. energy: -0.918 local terms energy: -95.379224 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -570.817607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817607 (E_RNA) where: Base-Base interactions energy: -403.578 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.630 local terms energy: -166.609305 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -566.955485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.955485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955485 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.002 local terms energy: -161.193785 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -544.735242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.735242 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.214 local terms energy: -144.507808 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -543.390010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.390010 (E_RNA) where: Base-Base interactions energy: -393.080 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.001 local terms energy: -151.386096 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -22.136 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: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -533.175065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.175065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.175065 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.001 local terms energy: -139.167847 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -533.669528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.669528 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.294 local terms energy: -150.705536 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -390.125064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.125064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.125064 (E_RNA) where: Base-Base interactions energy: -279.528 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.758 local terms energy: -109.839554 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -22.885 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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -254.699287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.699287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.699287 (E_RNA) where: Base-Base interactions energy: -158.170 where: short stacking energy: -60.767 Base-Backbone interact. energy: 2.511 local terms energy: -99.039520 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -13.179 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: 232 Temperature: 1.300000 Total energy: -244.834870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.834870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.834870 (E_RNA) where: Base-Base interactions energy: -135.521 where: short stacking energy: -71.587 Base-Backbone interact. energy: 0.179 local terms energy: -109.492691 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -228.641076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.641076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.641076 (E_RNA) where: Base-Base interactions energy: -147.032 where: short stacking energy: -63.569 Base-Backbone interact. energy: 0.971 local terms energy: -82.579391 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -6.815 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -568.827237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.827237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.827237 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.282 local terms energy: -165.540114 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -560.107450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.107450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107450 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.591 local terms energy: -153.392487 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.918 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: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -568.118134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.118134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118134 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.008 local terms energy: -170.919381 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.589 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -548.335096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.335096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.335096 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.173 local terms energy: -161.120139 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -523.638314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.638314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638314 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.010 local terms energy: -141.731634 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -520.236199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.236199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.236199 (E_RNA) where: Base-Base interactions energy: -380.318 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.212 local terms energy: -139.706844 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -402.436770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.436770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.436770 (E_RNA) where: Base-Base interactions energy: -296.113 where: short stacking energy: -118.341 Base-Backbone interact. energy: -0.510 local terms energy: -105.813757 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -269.258604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.258604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.258604 (E_RNA) where: Base-Base interactions energy: -159.752 where: short stacking energy: -80.145 Base-Backbone interact. energy: -0.616 local terms energy: -108.890778 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -16.701 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: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -243.039223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.039223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.039223 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -76.655 Base-Backbone interact. energy: -0.395 local terms energy: -94.777638 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -239.391600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.391600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.391600 (E_RNA) where: Base-Base interactions energy: -143.671 where: short stacking energy: -63.258 Base-Backbone interact. energy: -0.787 local terms energy: -94.933121 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -559.598793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.598793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.598793 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.085 local terms energy: -161.622118 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -562.991613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.991613 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.022 local terms energy: -165.817298 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -558.426394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.426394 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.002 local terms energy: -166.140595 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.169 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -546.987639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.987639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.987639 (E_RNA) where: Base-Base interactions energy: -386.397 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.167 local terms energy: -160.423621 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -524.106942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.106942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.106942 (E_RNA) where: Base-Base interactions energy: -377.090 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.003 local terms energy: -147.014243 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.378 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: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -518.670861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.670861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.670861 (E_RNA) where: Base-Base interactions energy: -385.380 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.137 local terms energy: -133.153266 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -46.715 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -412.968642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.968642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.968642 (E_RNA) where: Base-Base interactions energy: -304.202 where: short stacking energy: -114.973 Base-Backbone interact. energy: -1.316 local terms energy: -108.190590 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -273.987685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.987685 (E_RNA) where: Base-Base interactions energy: -161.750 where: short stacking energy: -74.384 Base-Backbone interact. energy: -0.408 local terms energy: -111.829128 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -242.312148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.312148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.312148 (E_RNA) where: Base-Base interactions energy: -155.152 where: short stacking energy: -71.089 Base-Backbone interact. energy: 0.630 local terms energy: -88.694497 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -239.896644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.896644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.896644 (E_RNA) where: Base-Base interactions energy: -143.314 where: short stacking energy: -65.688 Base-Backbone interact. energy: -0.718 local terms energy: -95.864636 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -572.385069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385069 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.001 local terms energy: -155.571365 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -52.029 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -564.628344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.628344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.628344 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.668 local terms energy: -162.044733 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -562.152539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.152539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152539 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.002 local terms energy: -156.792505 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.852 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -541.449579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.449579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.449579 (E_RNA) where: Base-Base interactions energy: -385.695 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.013 local terms energy: -155.741644 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -47.395 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -534.071946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.071946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.071946 (E_RNA) where: Base-Base interactions energy: -370.336 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.002 local terms energy: -163.733518 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -529.680879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.680879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.680879 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.570 local terms energy: -154.372686 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -419.786413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.786413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.786413 (E_RNA) where: Base-Base interactions energy: -296.429 where: short stacking energy: -107.164 Base-Backbone interact. energy: -1.706 local terms energy: -121.650724 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -292.373316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.373316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.373316 (E_RNA) where: Base-Base interactions energy: -187.310 where: short stacking energy: -76.692 Base-Backbone interact. energy: -0.520 local terms energy: -104.543432 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -18.552 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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -251.796316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.796316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.796316 (E_RNA) where: Base-Base interactions energy: -168.061 where: short stacking energy: -65.392 Base-Backbone interact. energy: -0.764 local terms energy: -82.970933 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -203.839086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.839086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.839086 (E_RNA) where: Base-Base interactions energy: -122.684 where: short stacking energy: -48.504 Base-Backbone interact. energy: -0.199 local terms energy: -80.955551 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: 6.352 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -570.094228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.094228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.094228 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.041 local terms energy: -154.684551 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -561.633840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.633840 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.004 local terms energy: -160.045052 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -549.011528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.011528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.011528 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.001 local terms energy: -154.467606 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.888 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -559.546879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.546879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.546879 (E_RNA) where: Base-Base interactions energy: -401.300 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.001 local terms energy: -158.245823 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -531.684874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.684874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684874 (E_RNA) where: Base-Base interactions energy: -386.550 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.001 local terms energy: -145.134160 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -530.371877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.371877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.371877 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.003 local terms energy: -143.500593 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -433.903820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.903820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.903820 (E_RNA) where: Base-Base interactions energy: -305.495 where: short stacking energy: -113.385 Base-Backbone interact. energy: -1.072 local terms energy: -127.337086 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -22.313 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -254.689111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.689111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.689111 (E_RNA) where: Base-Base interactions energy: -168.035 where: short stacking energy: -68.636 Base-Backbone interact. energy: 1.165 local terms energy: -87.819762 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -289.912511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.912511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.912511 (E_RNA) where: Base-Base interactions energy: -187.223 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.494 local terms energy: -102.195802 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -246.631475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.631475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.631475 (E_RNA) where: Base-Base interactions energy: -157.324 where: short stacking energy: -64.142 Base-Backbone interact. energy: -0.183 local terms energy: -90.818289 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -568.019216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.019216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019216 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.001 local terms energy: -163.032549 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -561.229931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.229931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229931 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.004 local terms energy: -165.539107 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -550.617399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.617399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617399 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.001 local terms energy: -160.845306 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -52.104 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -548.980855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.980855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.980855 (E_RNA) where: Base-Base interactions energy: -385.030 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.005 local terms energy: -163.945969 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -531.086999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.086999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.086999 (E_RNA) where: Base-Base interactions energy: -378.125 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.052 local terms energy: -152.909904 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -515.589048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.589048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.589048 (E_RNA) where: Base-Base interactions energy: -369.279 where: short stacking energy: -144.783 Base-Backbone interact. energy: -0.032 local terms energy: -146.278383 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -415.414982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.414982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.414982 (E_RNA) where: Base-Base interactions energy: -293.709 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.982 local terms energy: -120.724307 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -272.738424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.738424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.738424 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -69.312 Base-Backbone interact. energy: -0.858 local terms energy: -98.480434 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -274.529533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.529533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.529533 (E_RNA) where: Base-Base interactions energy: -180.167 where: short stacking energy: -81.038 Base-Backbone interact. energy: 1.134 local terms energy: -95.496292 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -269.693130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.693130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.693130 (E_RNA) where: Base-Base interactions energy: -178.990 where: short stacking energy: -71.498 Base-Backbone interact. energy: -1.812 local terms energy: -88.890820 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -4.199 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: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -564.401738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401738 (E_RNA) where: Base-Base interactions energy: -406.311 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.240 local terms energy: -157.851199 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.542 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: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -558.425217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425217 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.021 local terms energy: -158.980669 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -547.742191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.742191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.742191 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.258 local terms energy: -159.672709 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.875 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -542.928031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.928031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.928031 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.322 local terms energy: -156.358784 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -533.771062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.771062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.771062 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -150.112 Base-Backbone interact. energy: 0.011 local terms energy: -156.402846 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -520.728097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.728097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.728097 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.004 local terms energy: -144.171383 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -415.833521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.833521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.833521 (E_RNA) where: Base-Base interactions energy: -286.272 where: short stacking energy: -111.756 Base-Backbone interact. energy: -1.003 local terms energy: -128.706284 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -264.106139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.106139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.106139 (E_RNA) where: Base-Base interactions energy: -154.784 where: short stacking energy: -72.451 Base-Backbone interact. energy: -0.218 local terms energy: -109.104087 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -288.013079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.013079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.013079 (E_RNA) where: Base-Base interactions energy: -192.765 where: short stacking energy: -71.259 Base-Backbone interact. energy: 1.477 local terms energy: -96.724718 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -242.720936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.720936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.720936 (E_RNA) where: Base-Base interactions energy: -150.246 where: short stacking energy: -63.157 Base-Backbone interact. energy: 0.545 local terms energy: -93.019637 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -570.703461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703461 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.000 local terms energy: -159.692444 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -565.287357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.287357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.287357 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.014 local terms energy: -156.994437 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -548.263225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.263225 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.002 local terms energy: -157.880362 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.948 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: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -546.609494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.609494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609494 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.198 local terms energy: -149.266613 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -23.076 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -538.456240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.456240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.456240 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.127 local terms energy: -146.427746 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -522.668850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.668850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.668850 (E_RNA) where: Base-Base interactions energy: -387.382 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.001 local terms energy: -135.286326 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -399.648384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.648384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.648384 (E_RNA) where: Base-Base interactions energy: -293.402 where: short stacking energy: -107.916 Base-Backbone interact. energy: 5.781 local terms energy: -112.027330 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -293.558264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.558264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.558264 (E_RNA) where: Base-Base interactions energy: -184.874 where: short stacking energy: -81.703 Base-Backbone interact. energy: -0.045 local terms energy: -109.884562 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -266.058376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.058376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.058376 (E_RNA) where: Base-Base interactions energy: -170.456 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.500 local terms energy: -95.101783 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -10.630 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -255.348933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.348933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.348933 (E_RNA) where: Base-Base interactions energy: -161.085 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.770 local terms energy: -93.493938 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -15.826 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -567.085722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.085722 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.042 local terms energy: -166.718138 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -553.031548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031548 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.002 local terms energy: -142.805413 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -552.916593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.916593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.916593 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.002 local terms energy: -155.909085 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -46.744 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: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -547.062232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.062232 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.693 local terms energy: -153.930790 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -48.240 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: 240 Temperature: 1.100000 Total energy: -529.080816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.080816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.080816 (E_RNA) where: Base-Base interactions energy: -381.206 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.021 local terms energy: -147.853864 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -506.567582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.567582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.567582 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.002 local terms energy: -141.130038 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -44.035 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -438.900629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.900629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.900629 (E_RNA) where: Base-Base interactions energy: -316.320 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.895 local terms energy: -124.190686 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -318.669439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.669439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.669439 (E_RNA) where: Base-Base interactions energy: -221.750 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.699 local terms energy: -96.221271 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -12.465 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -261.921802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.921802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.921802 (E_RNA) where: Base-Base interactions energy: -168.628 where: short stacking energy: -69.189 Base-Backbone interact. energy: -0.190 local terms energy: -93.104104 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -212.559669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.559669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.559669 (E_RNA) where: Base-Base interactions energy: -129.260 where: short stacking energy: -57.434 Base-Backbone interact. energy: -0.452 local terms energy: -82.848036 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -572.287458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287458 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.000 local terms energy: -160.374897 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -558.295926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295926 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.001 local terms energy: -150.674936 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -546.229018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.229018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.229018 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.068 local terms energy: -157.498921 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -49.543 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: 241 Temperature: 1.050000 Total energy: -547.822562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.822562 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.003 local terms energy: -156.478823 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -27.116 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: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -537.485610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.485610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485610 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.008 local terms energy: -143.091739 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -498.188054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.188054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.188054 (E_RNA) where: Base-Base interactions energy: -367.024 where: short stacking energy: -136.435 Base-Backbone interact. energy: -0.044 local terms energy: -131.119569 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.970 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -423.493445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.493445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.493445 (E_RNA) where: Base-Base interactions energy: -292.102 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.343 local terms energy: -131.048140 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -306.800618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.800618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.800618 (E_RNA) where: Base-Base interactions energy: -198.661 where: short stacking energy: -75.453 Base-Backbone interact. energy: -0.456 local terms energy: -107.968541 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -317.368531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.368531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.368531 (E_RNA) where: Base-Base interactions energy: -212.804 where: short stacking energy: -87.012 Base-Backbone interact. energy: 0.071 local terms energy: -104.635392 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -210.589988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.589988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.589988 (E_RNA) where: Base-Base interactions energy: -125.902 where: short stacking energy: -43.575 Base-Backbone interact. energy: -1.205 local terms energy: -83.542779 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -558.301050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.301050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301050 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.025 local terms energy: -164.789344 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -27.807 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -565.632864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.632864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632864 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.240 local terms energy: -165.594710 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -552.024841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.024841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.024841 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.003 local terms energy: -157.051476 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -535.107689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.107689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.107689 (E_RNA) where: Base-Base interactions energy: -373.665 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.014 local terms energy: -161.428270 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -537.585597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.585597 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.002 local terms energy: -153.727493 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.741 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: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -508.369940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.369940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.369940 (E_RNA) where: Base-Base interactions energy: -369.280 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.009 local terms energy: -139.080803 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -421.055247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.055247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.055247 (E_RNA) where: Base-Base interactions energy: -295.948 where: short stacking energy: -114.671 Base-Backbone interact. energy: -1.125 local terms energy: -124.407148 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -304.981972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.981972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.981972 (E_RNA) where: Base-Base interactions energy: -197.385 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.459 local terms energy: -107.138027 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -13.386 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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -283.826646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.826646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.826646 (E_RNA) where: Base-Base interactions energy: -190.929 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.737 local terms energy: -92.160489 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -21.769 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -244.948322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.948322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.948322 (E_RNA) where: Base-Base interactions energy: -144.993 where: short stacking energy: -72.706 Base-Backbone interact. energy: -0.760 local terms energy: -99.195417 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -567.318302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.318302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.318302 (E_RNA) where: Base-Base interactions energy: -405.423 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.005 local terms energy: -161.890248 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -558.124875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.124875 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.055 local terms energy: -157.309174 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -562.700226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.700226 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.001 local terms energy: -168.185646 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.830 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: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -554.734411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.734411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.734411 (E_RNA) where: Base-Base interactions energy: -392.897 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.000 local terms energy: -161.836916 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -540.704285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.704285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.704285 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.079 local terms energy: -158.401240 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -521.121791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.121791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.121791 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.044 local terms energy: -141.931126 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -424.759939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.759939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.759939 (E_RNA) where: Base-Base interactions energy: -301.683 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.436 local terms energy: -122.640945 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -306.590745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.590745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.590745 (E_RNA) where: Base-Base interactions energy: -184.713 where: short stacking energy: -77.868 Base-Backbone interact. energy: -0.406 local terms energy: -121.471744 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -19.478 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: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -237.587383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.587383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.587383 (E_RNA) where: Base-Base interactions energy: -138.234 where: short stacking energy: -66.080 Base-Backbone interact. energy: 0.318 local terms energy: -99.670547 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -5.968 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: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -258.365945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.365945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.365945 (E_RNA) where: Base-Base interactions energy: -163.025 where: short stacking energy: -61.544 Base-Backbone interact. energy: -0.257 local terms energy: -95.083403 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -569.428273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.428273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.428273 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.001 local terms energy: -167.349990 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -561.972000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.972000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.972000 (E_RNA) where: Base-Base interactions energy: -396.389 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.006 local terms energy: -165.577177 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -549.927277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.927277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.927277 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.002 local terms energy: -160.430831 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -27.135 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: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -547.052370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.052370 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.001 local terms energy: -152.515850 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -523.238082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.238082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.238082 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -148.071 Base-Backbone interact. energy: 1.329 local terms energy: -149.962468 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -551.052697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.052697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052697 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.653 local terms energy: -164.196367 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -26.426 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: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -427.750120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.750120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.750120 (E_RNA) where: Base-Base interactions energy: -305.873 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.591 local terms energy: -121.286070 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -305.931747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.931747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.931747 (E_RNA) where: Base-Base interactions energy: -189.045 where: short stacking energy: -79.811 Base-Backbone interact. energy: 0.214 local terms energy: -117.100649 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -17.040 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: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -253.469632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.469632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.469632 (E_RNA) where: Base-Base interactions energy: -163.360 where: short stacking energy: -73.578 Base-Backbone interact. energy: 0.001 local terms energy: -91.193055 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -236.519639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.519639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.519639 (E_RNA) where: Base-Base interactions energy: -149.010 where: short stacking energy: -60.025 Base-Backbone interact. energy: 1.163 local terms energy: -88.672815 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -7.586 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: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -575.742572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742572 (E_RNA) where: Base-Base interactions energy: -407.416 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.124 local terms energy: -168.725163 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -566.380796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.380796 (E_RNA) where: Base-Base interactions energy: -404.968 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.001 local terms energy: -162.112225 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -565.381095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381095 (E_RNA) where: Base-Base interactions energy: -402.878 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.007 local terms energy: -162.496817 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -529.995720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.995720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.995720 (E_RNA) where: Base-Base interactions energy: -376.212 where: short stacking energy: -143.786 Base-Backbone interact. energy: 0.739 local terms energy: -154.523170 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -25.928 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -532.293697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.293697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.293697 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.027 local terms energy: -149.047999 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.571 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -540.480444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.480444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.480444 (E_RNA) where: Base-Base interactions energy: -398.436 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.123 local terms energy: -141.920899 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -392.140232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.140232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.140232 (E_RNA) where: Base-Base interactions energy: -279.026 where: short stacking energy: -97.856 Base-Backbone interact. energy: -1.352 local terms energy: -111.762080 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -295.784943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.784943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.784943 (E_RNA) where: Base-Base interactions energy: -181.598 where: short stacking energy: -78.694 Base-Backbone interact. energy: -0.263 local terms energy: -114.229388 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -293.725993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.725993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.725993 (E_RNA) where: Base-Base interactions energy: -192.394 where: short stacking energy: -73.757 Base-Backbone interact. energy: -1.307 local terms energy: -100.137027 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -224.750322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.750322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.750322 (E_RNA) where: Base-Base interactions energy: -150.214 where: short stacking energy: -71.878 Base-Backbone interact. energy: -0.472 local terms energy: -74.360779 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -564.427669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.427669 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.001 local terms energy: -162.392893 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.508 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: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -558.569263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.569263 (E_RNA) where: Base-Base interactions energy: -394.960 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.002 local terms energy: -163.607051 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -564.351285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.351285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351285 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.003 local terms energy: -163.952415 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.520 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -549.722315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.722315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722315 (E_RNA) where: Base-Base interactions energy: -390.388 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.001 local terms energy: -159.333742 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.797 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: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -537.664652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.664652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.664652 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.294 local terms energy: -151.356334 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -26.276 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: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -536.878751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.878751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.878751 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -148.144 Base-Backbone interact. energy: 0.069 local terms energy: -156.177021 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.544 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -356.917049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.917049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.917049 (E_RNA) where: Base-Base interactions energy: -237.353 where: short stacking energy: -96.537 Base-Backbone interact. energy: -0.261 local terms energy: -119.303022 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -279.863122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.863122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.863122 (E_RNA) where: Base-Base interactions energy: -160.170 where: short stacking energy: -78.930 Base-Backbone interact. energy: -0.541 local terms energy: -119.152628 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -17.534 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -291.755728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.755728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.755728 (E_RNA) where: Base-Base interactions energy: -197.794 where: short stacking energy: -73.416 Base-Backbone interact. energy: -0.479 local terms energy: -93.482620 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -232.868420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.868420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.868420 (E_RNA) where: Base-Base interactions energy: -144.991 where: short stacking energy: -66.004 Base-Backbone interact. energy: -0.330 local terms energy: -90.962364 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -576.760900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.760900 (E_RNA) where: Base-Base interactions energy: -406.189 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.001 local terms energy: -170.570572 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -27.949 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -565.232382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.232382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232382 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.004 local terms energy: -162.867978 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.303 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: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -537.830534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.830534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830534 (E_RNA) where: Base-Base interactions energy: -389.512 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.038 local terms energy: -148.280834 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.564 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: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -552.923432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.923432 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.003 local terms energy: -152.905774 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -535.443637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.443637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.443637 (E_RNA) where: Base-Base interactions energy: -381.607 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.001 local terms energy: -153.835422 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -27.024 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -534.284605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.284605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.284605 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.001 local terms energy: -154.041862 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.023 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -358.418864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.418864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.418864 (E_RNA) where: Base-Base interactions energy: -246.767 where: short stacking energy: -103.216 Base-Backbone interact. energy: 1.959 local terms energy: -113.611122 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -19.407 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -253.887141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.887141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.887141 (E_RNA) where: Base-Base interactions energy: -143.121 where: short stacking energy: -67.902 Base-Backbone interact. energy: 0.120 local terms energy: -110.885189 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -305.830734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.830734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.830734 (E_RNA) where: Base-Base interactions energy: -201.245 where: short stacking energy: -77.091 Base-Backbone interact. energy: -0.539 local terms energy: -104.046286 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -235.809341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.809341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.809341 (E_RNA) where: Base-Base interactions energy: -146.010 where: short stacking energy: -64.436 Base-Backbone interact. energy: -0.477 local terms energy: -89.322455 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -578.905082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.905082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905082 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.002 local terms energy: -171.262792 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -27.621 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -560.021309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021309 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.041 local terms energy: -157.208990 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.904 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: 248 Temperature: 1.000000 Total energy: -557.611600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.611600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.611600 (E_RNA) where: Base-Base interactions energy: -392.463 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.008 local terms energy: -165.140669 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -547.110693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.110693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.110693 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.220 local terms energy: -154.036015 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -532.223496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.223496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.223496 (E_RNA) where: Base-Base interactions energy: -387.688 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.005 local terms energy: -144.530581 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -528.829345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.829345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829345 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.135 local terms energy: -138.892282 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -370.716455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.716455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.716455 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -103.268 Base-Backbone interact. energy: -1.895 local terms energy: -116.718939 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -266.303527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.303527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.303527 (E_RNA) where: Base-Base interactions energy: -174.344 where: short stacking energy: -83.853 Base-Backbone interact. energy: -0.249 local terms energy: -91.710058 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -17.282 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: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -315.875445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.875445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.875445 (E_RNA) where: Base-Base interactions energy: -213.030 where: short stacking energy: -79.381 Base-Backbone interact. energy: -0.626 local terms energy: -102.219081 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -231.399180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.399180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.399180 (E_RNA) where: Base-Base interactions energy: -151.172 where: short stacking energy: -71.108 Base-Backbone interact. energy: -0.181 local terms energy: -80.046230 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -571.540374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.540374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540374 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.122 local terms energy: -163.674257 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -563.185917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185917 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.668 local terms energy: -161.812587 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -545.541994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.541994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541994 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.037 local terms energy: -153.918432 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.333 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: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -542.865701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.865701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865701 (E_RNA) where: Base-Base interactions energy: -387.655 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.560 local terms energy: -157.162699 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -538.398605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.398605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.398605 (E_RNA) where: Base-Base interactions energy: -389.548 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.002 local terms energy: -148.920096 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -518.610101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.610101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.610101 (E_RNA) where: Base-Base interactions energy: -367.333 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.003 local terms energy: -151.274750 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -23.907 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: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -418.685190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.685190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.685190 (E_RNA) where: Base-Base interactions energy: -290.609 where: short stacking energy: -110.447 Base-Backbone interact. energy: -1.794 local terms energy: -126.282814 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -313.384993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.384993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.384993 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -92.412 Base-Backbone interact. energy: 5.612 local terms energy: -110.040305 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -247.596010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.596010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.596010 (E_RNA) where: Base-Base interactions energy: -141.541 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.868 local terms energy: -105.187337 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -262.780499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.780499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.780499 (E_RNA) where: Base-Base interactions energy: -162.923 where: short stacking energy: -79.156 Base-Backbone interact. energy: -1.046 local terms energy: -98.811696 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -582.024108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.024108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024108 (E_RNA) where: Base-Base interactions energy: -409.420 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.035 local terms energy: -172.569129 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -554.827107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.827107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.827107 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.000 local terms energy: -165.846248 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.518 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -564.613836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.613836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.613836 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.001 local terms energy: -156.770824 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -548.256618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.256618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.256618 (E_RNA) where: Base-Base interactions energy: -387.313 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.285 local terms energy: -160.658516 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -50.873 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: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -534.893044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.893044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.893044 (E_RNA) where: Base-Base interactions energy: -380.421 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.005 local terms energy: -154.484510 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.695 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: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -536.778458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.778458 (E_RNA) where: Base-Base interactions energy: -391.336 where: short stacking energy: -157.489 Base-Backbone interact. energy: 0.238 local terms energy: -145.681041 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -15.458 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: 250 Temperature: 1.200000 Total energy: -406.208850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.208850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.208850 (E_RNA) where: Base-Base interactions energy: -294.861 where: short stacking energy: -116.722 Base-Backbone interact. energy: -0.836 local terms energy: -111.227257 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -284.542492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.542492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.542492 (E_RNA) where: Base-Base interactions energy: -180.863 where: short stacking energy: -90.103 Base-Backbone interact. energy: 1.058 local terms energy: -104.738174 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -17.969 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -270.937348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.937348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.937348 (E_RNA) where: Base-Base interactions energy: -169.718 where: short stacking energy: -79.769 Base-Backbone interact. energy: 0.721 local terms energy: -101.939547 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -239.730078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.730078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.730078 (E_RNA) where: Base-Base interactions energy: -141.835 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.360 local terms energy: -97.849302 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -564.157333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.157333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157333 (E_RNA) where: Base-Base interactions energy: -405.026 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.001 local terms energy: -159.689269 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -563.388122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.388122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.388122 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.007 local terms energy: -156.102828 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -554.708559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.708559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.708559 (E_RNA) where: Base-Base interactions energy: -399.939 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.002 local terms energy: -154.767564 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.658 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: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -546.555812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.555812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.555812 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.241 local terms energy: -150.515885 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -19.025 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -537.905157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.905157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.905157 (E_RNA) where: Base-Base interactions energy: -390.056 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.017 local terms energy: -147.832408 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -519.119545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.119545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.119545 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.073 local terms energy: -137.990170 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -429.951383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.951383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.951383 (E_RNA) where: Base-Base interactions energy: -309.145 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.794 local terms energy: -120.012566 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -268.967979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.967979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.967979 (E_RNA) where: Base-Base interactions energy: -161.158 where: short stacking energy: -70.474 Base-Backbone interact. energy: -0.979 local terms energy: -106.831366 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -248.752473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.752473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.752473 (E_RNA) where: Base-Base interactions energy: -154.002 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.143 local terms energy: -94.607467 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -8.963 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -228.490112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.490112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.490112 (E_RNA) where: Base-Base interactions energy: -149.879 where: short stacking energy: -65.905 Base-Backbone interact. energy: 1.971 local terms energy: -80.582215 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -570.261735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.261735 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.597 local terms energy: -165.511962 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.237 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: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -562.016684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.016684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016684 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -154.734 Base-Backbone interact. energy: -0.165 local terms energy: -168.436735 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -554.085778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.085778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085778 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.004 local terms energy: -152.309216 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -538.893459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.893459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.893459 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.044 local terms energy: -149.453999 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -18.532 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: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -522.667373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.667373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.667373 (E_RNA) where: Base-Base interactions energy: -381.714 where: short stacking energy: -145.521 Base-Backbone interact. energy: -0.048 local terms energy: -140.905382 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -41.608 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -529.762175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.762175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.762175 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.025 local terms energy: -150.694187 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -424.141804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.141804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.141804 (E_RNA) where: Base-Base interactions energy: -298.053 where: short stacking energy: -111.709 Base-Backbone interact. energy: 0.715 local terms energy: -126.803511 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -28.339 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: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -315.239538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.239538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.239538 (E_RNA) where: Base-Base interactions energy: -206.810 where: short stacking energy: -89.579 Base-Backbone interact. energy: -1.102 local terms energy: -107.327023 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -235.196576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.196576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.196576 (E_RNA) where: Base-Base interactions energy: -136.959 where: short stacking energy: -65.360 Base-Backbone interact. energy: -0.460 local terms energy: -98.019631 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -250.516315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.516315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.516315 (E_RNA) where: Base-Base interactions energy: -152.648 where: short stacking energy: -77.800 Base-Backbone interact. energy: -0.866 local terms energy: -97.002252 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -7.993 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -555.540867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.540867 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.038 local terms energy: -152.470534 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -560.888383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.888383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.888383 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.285 local terms energy: -157.187379 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -547.801189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.801189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.801189 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.003 local terms energy: -157.874970 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -537.266350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.266350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.266350 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.199 local terms energy: -150.620927 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -534.786740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.786740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.786740 (E_RNA) where: Base-Base interactions energy: -383.214 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.575 local terms energy: -150.998129 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -519.137069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.137069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.137069 (E_RNA) where: Base-Base interactions energy: -380.027 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.008 local terms energy: -139.102614 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -433.245662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.245662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.245662 (E_RNA) where: Base-Base interactions energy: -302.974 where: short stacking energy: -123.343 Base-Backbone interact. energy: -1.162 local terms energy: -129.109035 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -287.569053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.569053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.569053 (E_RNA) where: Base-Base interactions energy: -192.929 where: short stacking energy: -76.212 Base-Backbone interact. energy: -0.286 local terms energy: -94.354013 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -304.507555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.507555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.507555 (E_RNA) where: Base-Base interactions energy: -203.120 where: short stacking energy: -78.479 Base-Backbone interact. energy: 1.226 local terms energy: -102.613692 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -14.686 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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -230.620805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.620805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.620805 (E_RNA) where: Base-Base interactions energy: -143.561 where: short stacking energy: -73.134 Base-Backbone interact. energy: 2.393 local terms energy: -89.452705 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -578.079373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079373 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.006 local terms energy: -172.875012 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.743 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: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -557.761610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.761610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.761610 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.002 local terms energy: -161.329859 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -540.992066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.992066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992066 (E_RNA) where: Base-Base interactions energy: -392.780 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.003 local terms energy: -148.208666 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -24.996 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -547.369991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.369991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.369991 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.589 local terms energy: -155.918217 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -26.738 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: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -523.173576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.173576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.173576 (E_RNA) where: Base-Base interactions energy: -378.703 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.034 local terms energy: -144.436314 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -530.364371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.364371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.364371 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -148.109 Base-Backbone interact. energy: -0.076 local terms energy: -142.775153 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -20.816 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -426.646904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.646904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.646904 (E_RNA) where: Base-Base interactions energy: -302.360 where: short stacking energy: -119.164 Base-Backbone interact. energy: -0.548 local terms energy: -124.164804 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -270.512681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.512681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.512681 (E_RNA) where: Base-Base interactions energy: -175.759 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.743 local terms energy: -94.010545 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -252.194754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.194754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.194754 (E_RNA) where: Base-Base interactions energy: -164.803 where: short stacking energy: -76.360 Base-Backbone interact. energy: -1.133 local terms energy: -86.258806 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -255.901446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.901446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.901446 (E_RNA) where: Base-Base interactions energy: -158.515 where: short stacking energy: -67.682 Base-Backbone interact. energy: 0.701 local terms energy: -98.087705 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -575.590799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.590799 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.002 local terms energy: -171.137849 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -51.915 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -543.078888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.078888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.078888 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.010 local terms energy: -154.149790 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -553.689291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.689291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689291 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.003 local terms energy: -157.438203 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -47.202 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -542.939988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.939988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.939988 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -148.949 Base-Backbone interact. energy: -0.124 local terms energy: -157.634485 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.251 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -532.374911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.374911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.374911 (E_RNA) where: Base-Base interactions energy: -390.962 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.010 local terms energy: -141.402764 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -526.506109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.506109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.506109 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.285 local terms energy: -141.597684 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -440.179292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.179292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.179292 (E_RNA) where: Base-Base interactions energy: -308.978 where: short stacking energy: -110.116 Base-Backbone interact. energy: -1.632 local terms energy: -129.568856 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -277.369823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.369823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.369823 (E_RNA) where: Base-Base interactions energy: -176.074 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.408 local terms energy: -100.887834 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -11.721 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: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -248.749593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.749593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.749593 (E_RNA) where: Base-Base interactions energy: -144.952 where: short stacking energy: -64.186 Base-Backbone interact. energy: -1.037 local terms energy: -102.760166 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -210.270669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.270669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.270669 (E_RNA) where: Base-Base interactions energy: -134.556 where: short stacking energy: -49.609 Base-Backbone interact. energy: 0.864 local terms energy: -76.578597 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -566.418002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.418002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418002 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.440 local terms energy: -167.916240 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -562.422897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.422897 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.044 local terms energy: -156.192998 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -553.375843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.375843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375843 (E_RNA) where: Base-Base interactions energy: -397.407 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.000 local terms energy: -155.968751 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -542.064614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.064614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.064614 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.006 local terms energy: -151.756306 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.160 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -552.655606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.655606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.655606 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.002 local terms energy: -155.815189 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -519.591188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.591188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.591188 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.102 local terms energy: -144.865568 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -433.187131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.187131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.187131 (E_RNA) where: Base-Base interactions energy: -309.305 where: short stacking energy: -119.913 Base-Backbone interact. energy: -0.621 local terms energy: -123.261428 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -297.425098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.425098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.425098 (E_RNA) where: Base-Base interactions energy: -200.404 where: short stacking energy: -94.815 Base-Backbone interact. energy: -0.159 local terms energy: -96.989719 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -255.442438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.442438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.442438 (E_RNA) where: Base-Base interactions energy: -162.032 where: short stacking energy: -75.827 Base-Backbone interact. energy: -0.357 local terms energy: -93.053047 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -234.780150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.780150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.780150 (E_RNA) where: Base-Base interactions energy: -140.805 where: short stacking energy: -65.607 Base-Backbone interact. energy: -1.292 local terms energy: -94.454210 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -567.268689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.268689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268689 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.008 local terms energy: -165.150914 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -558.503627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.503627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503627 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.008 local terms energy: -162.836174 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -552.378439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.378439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378439 (E_RNA) where: Base-Base interactions energy: -392.197 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.138 local terms energy: -160.042718 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -543.199428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.199428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199428 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.005 local terms energy: -154.481719 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -545.193756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.193756 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.751 local terms energy: -145.197032 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.559 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -525.346254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.346254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.346254 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -141.944 Base-Backbone interact. energy: -0.052 local terms energy: -147.621680 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -411.311534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.311534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.311534 (E_RNA) where: Base-Base interactions energy: -292.331 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.659 local terms energy: -118.320994 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -264.431815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.431815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.431815 (E_RNA) where: Base-Base interactions energy: -169.139 where: short stacking energy: -79.154 Base-Backbone interact. energy: -0.507 local terms energy: -94.785672 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -231.507816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.507816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.507816 (E_RNA) where: Base-Base interactions energy: -143.485 where: short stacking energy: -67.422 Base-Backbone interact. energy: 1.644 local terms energy: -90.288159 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -230.402010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.402010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.402010 (E_RNA) where: Base-Base interactions energy: -146.909 where: short stacking energy: -71.578 Base-Backbone interact. energy: -1.221 local terms energy: -83.989008 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -576.563673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.563673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.563673 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.000 local terms energy: -170.427864 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -540.862633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.862633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.862633 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.103 local terms energy: -150.020460 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -19.522 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: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -563.514645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.514645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.514645 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.000 local terms energy: -164.321884 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.826 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: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -544.972700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.972700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.972700 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.002 local terms energy: -150.937402 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -536.702665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.702665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.702665 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.008 local terms energy: -154.277751 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -50.195 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: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -521.119746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.119746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.119746 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.385 local terms energy: -140.170459 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -14.742 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -431.817492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.817492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.817492 (E_RNA) where: Base-Base interactions energy: -305.702 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.277 local terms energy: -125.838383 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -268.134910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.134910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.134910 (E_RNA) where: Base-Base interactions energy: -157.302 where: short stacking energy: -71.887 Base-Backbone interact. energy: -0.727 local terms energy: -110.106426 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -8.284 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -229.882408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.882408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.882408 (E_RNA) where: Base-Base interactions energy: -135.294 where: short stacking energy: -63.701 Base-Backbone interact. energy: -0.444 local terms energy: -95.583098 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -243.850835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.850835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.850835 (E_RNA) where: Base-Base interactions energy: -146.053 where: short stacking energy: -52.931 Base-Backbone interact. energy: -1.248 local terms energy: -96.549760 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -573.511224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.511224 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.123 local terms energy: -158.794195 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -573.226824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.226824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226824 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.001 local terms energy: -165.615828 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.491 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -536.054127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.054127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.054127 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.014 local terms energy: -151.960949 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -543.395286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.395286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.395286 (E_RNA) where: Base-Base interactions energy: -384.344 where: short stacking energy: -150.166 Base-Backbone interact. energy: 0.403 local terms energy: -159.454824 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -538.139222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.139222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.139222 (E_RNA) where: Base-Base interactions energy: -383.971 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.040 local terms energy: -154.127874 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -528.193132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.193132 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.643 local terms energy: -143.646093 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -417.877949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.877949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.877949 (E_RNA) where: Base-Base interactions energy: -296.428 where: short stacking energy: -116.577 Base-Backbone interact. energy: -0.951 local terms energy: -120.499479 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -259.168565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.168565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.168565 (E_RNA) where: Base-Base interactions energy: -159.365 where: short stacking energy: -72.487 Base-Backbone interact. energy: -1.281 local terms energy: -98.522193 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -15.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -256.171624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.171624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.171624 (E_RNA) where: Base-Base interactions energy: -152.975 where: short stacking energy: -70.272 Base-Backbone interact. energy: -0.206 local terms energy: -104.816141 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -242.272327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.272327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.272327 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -55.735 Base-Backbone interact. energy: -0.670 local terms energy: -92.750091 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -5.684 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: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -574.148264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148264 (E_RNA) where: Base-Base interactions energy: -404.050 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.239 local terms energy: -169.858424 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -566.584228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.584228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.584228 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.000 local terms energy: -169.368642 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -50.836 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: 260 Temperature: 1.000000 Total energy: -555.033144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033144 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.018 local terms energy: -167.087332 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.208 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: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -531.063275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.063275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.063275 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.015 local terms energy: -141.137684 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -537.788689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.788689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.788689 (E_RNA) where: Base-Base interactions energy: -382.658 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.289 local terms energy: -154.840969 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.302 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -523.874793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.874793 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -144.741 Base-Backbone interact. energy: 1.166 local terms energy: -149.800570 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -399.706290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.706290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.706290 (E_RNA) where: Base-Base interactions energy: -279.633 where: short stacking energy: -107.462 Base-Backbone interact. energy: -0.968 local terms energy: -119.105082 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -21.554 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: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -247.940467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.940467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.940467 (E_RNA) where: Base-Base interactions energy: -150.842 where: short stacking energy: -68.137 Base-Backbone interact. energy: -2.469 local terms energy: -94.628945 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -9.570 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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -278.323406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.323406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.323406 (E_RNA) where: Base-Base interactions energy: -170.806 where: short stacking energy: -71.398 Base-Backbone interact. energy: -0.270 local terms energy: -107.247453 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -248.264129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.264129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.264129 (E_RNA) where: Base-Base interactions energy: -155.151 where: short stacking energy: -66.649 Base-Backbone interact. energy: -0.535 local terms energy: -93.459186 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -562.746860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746860 (E_RNA) where: Base-Base interactions energy: -398.829 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.046 local terms energy: -163.871700 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -558.341340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.341340 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -157.870 Base-Backbone interact. energy: 0.287 local terms energy: -156.180566 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.384 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -550.916240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.916240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916240 (E_RNA) where: Base-Base interactions energy: -391.915 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.241 local terms energy: -158.759516 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -531.706983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.706983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.706983 (E_RNA) where: Base-Base interactions energy: -385.285 where: short stacking energy: -144.380 Base-Backbone interact. energy: -0.007 local terms energy: -146.415819 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -45.478 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: 261 Temperature: 1.100000 Total energy: -523.756978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.756978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.756978 (E_RNA) where: Base-Base interactions energy: -385.202 where: short stacking energy: -144.964 Base-Backbone interact. energy: -0.203 local terms energy: -138.351725 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -531.866232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.866232 (E_RNA) where: Base-Base interactions energy: -379.934 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.008 local terms energy: -151.923903 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -23.692 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -391.603129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.603129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.603129 (E_RNA) where: Base-Base interactions energy: -289.332 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.650 local terms energy: -101.621699 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -18.950 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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -267.205863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.205863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.205863 (E_RNA) where: Base-Base interactions energy: -157.363 where: short stacking energy: -76.735 Base-Backbone interact. energy: -2.535 local terms energy: -107.307595 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -222.132658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.132658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.132658 (E_RNA) where: Base-Base interactions energy: -134.572 where: short stacking energy: -63.176 Base-Backbone interact. energy: 0.479 local terms energy: -88.039647 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -9.304 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: 261 Temperature: 1.350000 Total energy: -242.493224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.493224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.493224 (E_RNA) where: Base-Base interactions energy: -136.339 where: short stacking energy: -64.118 Base-Backbone interact. energy: 1.741 local terms energy: -107.895127 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -571.137424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.137424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.137424 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.001 local terms energy: -170.720635 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -546.698958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.698958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.698958 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.622 local terms energy: -154.186083 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -566.191298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.191298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.191298 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.001 local terms energy: -164.714336 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -540.132804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.132804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132804 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.165 local terms energy: -153.982538 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -18.065 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: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -544.351396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.351396 (E_RNA) where: Base-Base interactions energy: -384.921 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.303 local terms energy: -159.127373 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -18.896 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: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -514.008257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.008257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.008257 (E_RNA) where: Base-Base interactions energy: -372.749 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.009 local terms energy: -141.250677 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -404.027774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.027774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.027774 (E_RNA) where: Base-Base interactions energy: -287.015 where: short stacking energy: -109.994 Base-Backbone interact. energy: -1.890 local terms energy: -115.758118 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -292.539518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.539518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.539518 (E_RNA) where: Base-Base interactions energy: -187.602 where: short stacking energy: -87.800 Base-Backbone interact. energy: -1.681 local terms energy: -103.255976 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -234.333712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.333712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.333712 (E_RNA) where: Base-Base interactions energy: -137.040 where: short stacking energy: -63.898 Base-Backbone interact. energy: -0.342 local terms energy: -97.335909 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -241.800467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.800467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.800467 (E_RNA) where: Base-Base interactions energy: -150.757 where: short stacking energy: -68.430 Base-Backbone interact. energy: 0.699 local terms energy: -91.742113 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -567.170734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170734 (E_RNA) where: Base-Base interactions energy: -392.990 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.000 local terms energy: -174.180239 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -562.601156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601156 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -156.849 Base-Backbone interact. energy: 0.065 local terms energy: -159.187675 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.692 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -549.559326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.559326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559326 (E_RNA) where: Base-Base interactions energy: -399.925 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.052 local terms energy: -149.582297 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -538.874551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.874551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.874551 (E_RNA) where: Base-Base interactions energy: -391.369 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.011 local terms energy: -147.494527 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -538.399360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.399360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.399360 (E_RNA) where: Base-Base interactions energy: -385.215 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.004 local terms energy: -153.180082 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -520.130480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.130480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.130480 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.002 local terms energy: -145.266556 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -19.554 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: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -414.579563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.579563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.579563 (E_RNA) where: Base-Base interactions energy: -299.856 where: short stacking energy: -116.554 Base-Backbone interact. energy: 0.024 local terms energy: -115.031796 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -269.652936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.652936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.652936 (E_RNA) where: Base-Base interactions energy: -178.457 where: short stacking energy: -72.030 Base-Backbone interact. energy: 0.326 local terms energy: -91.522273 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -13.660 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -249.860266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.860266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.860266 (E_RNA) where: Base-Base interactions energy: -147.007 where: short stacking energy: -62.528 Base-Backbone interact. energy: 0.038 local terms energy: -102.891972 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -10.389 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: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -237.775079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.775079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.775079 (E_RNA) where: Base-Base interactions energy: -148.446 where: short stacking energy: -64.049 Base-Backbone interact. energy: -1.017 local terms energy: -88.311401 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -17.722 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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -571.147281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.147281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.147281 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.000 local terms energy: -162.049168 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -564.749111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749111 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.011 local terms energy: -162.178678 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -47.854 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -554.892309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.892309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892309 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.077 local terms energy: -153.872184 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.404 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -535.805578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.805578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.805578 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.041 local terms energy: -138.263317 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -520.786362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.786362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.786362 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.003 local terms energy: -143.369748 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -524.865097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.865097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.865097 (E_RNA) where: Base-Base interactions energy: -373.504 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.159 local terms energy: -151.201874 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -414.500670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.500670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.500670 (E_RNA) where: Base-Base interactions energy: -286.582 where: short stacking energy: -116.860 Base-Backbone interact. energy: -0.802 local terms energy: -127.116585 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -32.091 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -285.807136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.807136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.807136 (E_RNA) where: Base-Base interactions energy: -188.388 where: short stacking energy: -82.084 Base-Backbone interact. energy: -0.030 local terms energy: -99.876966 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -252.507890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.507890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.507890 (E_RNA) where: Base-Base interactions energy: -149.150 where: short stacking energy: -68.134 Base-Backbone interact. energy: 1.287 local terms energy: -104.644844 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -8.343 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: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -173.025201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.025201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.025201 (E_RNA) where: Base-Base interactions energy: -99.563 where: short stacking energy: -35.187 Base-Backbone interact. energy: 0.695 local terms energy: -76.301963 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: 0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -569.987712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.987712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987712 (E_RNA) where: Base-Base interactions energy: -405.999 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.011 local terms energy: -163.977816 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.163 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -562.907975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.907975 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.001 local terms energy: -163.362248 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -562.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.719397 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -159.025 Base-Backbone interact. energy: 0.013 local terms energy: -160.246670 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -533.927574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.927574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.927574 (E_RNA) where: Base-Base interactions energy: -383.891 where: short stacking energy: -155.290 Base-Backbone interact. energy: 0.278 local terms energy: -150.314523 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.167 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -516.918942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.918942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.918942 (E_RNA) where: Base-Base interactions energy: -367.742 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.104 local terms energy: -149.072477 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -525.756047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.756047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.756047 (E_RNA) where: Base-Base interactions energy: -385.328 where: short stacking energy: -150.494 Base-Backbone interact. energy: 0.308 local terms energy: -140.735627 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -428.405390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.405390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.405390 (E_RNA) where: Base-Base interactions energy: -293.966 where: short stacking energy: -108.549 Base-Backbone interact. energy: -2.208 local terms energy: -132.231275 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -31.403 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: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -253.077959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.077959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.077959 (E_RNA) where: Base-Base interactions energy: -163.823 where: short stacking energy: -78.076 Base-Backbone interact. energy: -0.667 local terms energy: -88.587514 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -297.048363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.048363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.048363 (E_RNA) where: Base-Base interactions energy: -191.587 where: short stacking energy: -84.683 Base-Backbone interact. energy: 0.191 local terms energy: -105.695882 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -124.146752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.146752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.146752 (E_RNA) where: Base-Base interactions energy: -49.420 where: short stacking energy: -31.504 Base-Backbone interact. energy: -0.681 local terms energy: -74.329036 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -569.054758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.054758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054758 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.304 local terms energy: -168.258194 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -563.701738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701738 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.003 local terms energy: -169.177130 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -552.642839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.642839 (E_RNA) where: Base-Base interactions energy: -392.076 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.009 local terms energy: -160.557351 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -552.408848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.408848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.408848 (E_RNA) where: Base-Base interactions energy: -394.772 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.005 local terms energy: -157.632402 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.672 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -537.574604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.574604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.574604 (E_RNA) where: Base-Base interactions energy: -386.841 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.009 local terms energy: -151.606223 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.613 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: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -512.681475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.681475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.681475 (E_RNA) where: Base-Base interactions energy: -376.279 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.016 local terms energy: -136.387117 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -415.048754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.048754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.048754 (E_RNA) where: Base-Base interactions energy: -306.276 where: short stacking energy: -117.194 Base-Backbone interact. energy: 0.224 local terms energy: -109.051541 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -267.932112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.932112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.932112 (E_RNA) where: Base-Base interactions energy: -169.205 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.053 local terms energy: -98.673708 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -279.091435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.091435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.091435 (E_RNA) where: Base-Base interactions energy: -170.496 where: short stacking energy: -71.091 Base-Backbone interact. energy: 0.913 local terms energy: -109.508310 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -12.996 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -127.420314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.420314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.420314 (E_RNA) where: Base-Base interactions energy: -62.425 where: short stacking energy: -40.241 Base-Backbone interact. energy: 0.230 local terms energy: -65.224859 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: 3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -567.903952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.903952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903952 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.223 local terms energy: -167.788957 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -52.594 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -566.237461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.237461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.237461 (E_RNA) where: Base-Base interactions energy: -400.995 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.000 local terms energy: -165.241797 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -554.107537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107537 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.098 local terms energy: -152.134022 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -548.048026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.048026 (E_RNA) where: Base-Base interactions energy: -393.924 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.004 local terms energy: -154.120056 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -542.909999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.909999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.909999 (E_RNA) where: Base-Base interactions energy: -389.058 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.002 local terms energy: -154.121735 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -511.093611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.093611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.093611 (E_RNA) where: Base-Base interactions energy: -370.869 where: short stacking energy: -142.635 Base-Backbone interact. energy: 1.135 local terms energy: -141.359852 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.861 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -388.458562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.458562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.458562 (E_RNA) where: Base-Base interactions energy: -274.102 where: short stacking energy: -111.927 Base-Backbone interact. energy: -0.697 local terms energy: -113.659116 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -29.463 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -274.375623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.375623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.375623 (E_RNA) where: Base-Base interactions energy: -176.563 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.713 local terms energy: -97.099616 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -13.454 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -241.757694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.757694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.757694 (E_RNA) where: Base-Base interactions energy: -152.261 where: short stacking energy: -63.248 Base-Backbone interact. energy: -0.218 local terms energy: -89.279319 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -125.704541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.704541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.704541 (E_RNA) where: Base-Base interactions energy: -51.471 where: short stacking energy: -29.338 Base-Backbone interact. energy: -0.414 local terms energy: -73.820034 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -574.083114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083114 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.056 local terms energy: -168.944483 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.159 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -567.437101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.437101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.437101 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.156 local terms energy: -168.900794 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -553.098687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.098687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098687 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.021 local terms energy: -163.305357 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.195 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: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -544.903820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.903820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.903820 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.016 local terms energy: -154.315425 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -543.040725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.040725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.040725 (E_RNA) where: Base-Base interactions energy: -388.717 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.002 local terms energy: -154.527748 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -530.386933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.386933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.386933 (E_RNA) where: Base-Base interactions energy: -380.338 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.013 local terms energy: -150.035547 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -403.810500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.810500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.810500 (E_RNA) where: Base-Base interactions energy: -285.689 where: short stacking energy: -116.070 Base-Backbone interact. energy: -0.205 local terms energy: -117.916169 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -17.459 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: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -248.109059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.109059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.109059 (E_RNA) where: Base-Base interactions energy: -157.728 where: short stacking energy: -64.196 Base-Backbone interact. energy: -1.851 local terms energy: -88.529680 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -243.393710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.393710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.393710 (E_RNA) where: Base-Base interactions energy: -148.079 where: short stacking energy: -63.663 Base-Backbone interact. energy: -0.936 local terms energy: -94.886318 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -119.239344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.239344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.239344 (E_RNA) where: Base-Base interactions energy: -35.184 where: short stacking energy: -27.490 Base-Backbone interact. energy: -0.306 local terms energy: -83.749551 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -573.181806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.181806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181806 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.001 local terms energy: -169.274559 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -554.575911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.575911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.575911 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.020 local terms energy: -162.832396 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.031 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -557.531498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.531498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.531498 (E_RNA) where: Base-Base interactions energy: -391.007 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.017 local terms energy: -166.507233 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -51.597 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: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -545.084615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.084615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.084615 (E_RNA) where: Base-Base interactions energy: -393.598 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.001 local terms energy: -152.558328 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.420 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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -542.860421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.860421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.860421 (E_RNA) where: Base-Base interactions energy: -386.253 where: short stacking energy: -153.990 Base-Backbone interact. energy: 0.503 local terms energy: -157.110656 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -523.645909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.645909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.645909 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.100 local terms energy: -142.966125 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -401.199700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.199700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.199700 (E_RNA) where: Base-Base interactions energy: -278.709 where: short stacking energy: -105.578 Base-Backbone interact. energy: 4.659 local terms energy: -127.150073 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -246.239627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.239627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.239627 (E_RNA) where: Base-Base interactions energy: -149.684 where: short stacking energy: -72.018 Base-Backbone interact. energy: -0.202 local terms energy: -96.353153 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -249.109855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.109855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.109855 (E_RNA) where: Base-Base interactions energy: -143.309 where: short stacking energy: -72.553 Base-Backbone interact. energy: -0.769 local terms energy: -105.032033 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -133.399516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.399516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.399516 (E_RNA) where: Base-Base interactions energy: -45.708 where: short stacking energy: -28.785 Base-Backbone interact. energy: 0.366 local terms energy: -88.748080 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -568.654035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.654035 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.076 local terms energy: -165.000843 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -572.347076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347076 (E_RNA) where: Base-Base interactions energy: -401.723 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.124 local terms energy: -170.500139 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -551.664322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.664322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664322 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.002 local terms energy: -146.956612 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.848 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: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -548.660727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.660727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.660727 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.004 local terms energy: -152.998495 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -526.414580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.414580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.414580 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.002 local terms energy: -143.372017 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -538.949807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.949807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.949807 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.006 local terms energy: -150.543695 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -24.144 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -390.732902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.732902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.732902 (E_RNA) where: Base-Base interactions energy: -281.763 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.662 local terms energy: -108.307946 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -278.912034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.912034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.912034 (E_RNA) where: Base-Base interactions energy: -177.877 where: short stacking energy: -77.123 Base-Backbone interact. energy: -1.190 local terms energy: -99.845080 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -148.123730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.123730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.123730 (E_RNA) where: Base-Base interactions energy: -60.017 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.243 local terms energy: -87.863161 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -236.694632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.694632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.694632 (E_RNA) where: Base-Base interactions energy: -136.947 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.227 local terms energy: -99.520651 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -560.594322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.594322 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.035 local terms energy: -164.641416 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -560.631467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.631467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.631467 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.119 local terms energy: -156.896536 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -549.141497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.141497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.141497 (E_RNA) where: Base-Base interactions energy: -390.102 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.324 local terms energy: -158.733184 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -538.553317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.553317 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.002 local terms energy: -152.790873 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -542.108818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.108818 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.053 local terms energy: -153.901573 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -526.926460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.926460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926460 (E_RNA) where: Base-Base interactions energy: -376.847 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.001 local terms energy: -150.078931 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -408.226273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.226273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.226273 (E_RNA) where: Base-Base interactions energy: -284.592 where: short stacking energy: -113.447 Base-Backbone interact. energy: -1.036 local terms energy: -122.598381 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -32.917 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -264.157889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.157889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.157889 (E_RNA) where: Base-Base interactions energy: -162.714 where: short stacking energy: -73.510 Base-Backbone interact. energy: -0.581 local terms energy: -101.103368 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -150.029170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.029170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.029170 (E_RNA) where: Base-Base interactions energy: -61.318 where: short stacking energy: -36.371 Base-Backbone interact. energy: -0.343 local terms energy: -88.368334 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: 1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -233.127754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.127754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.127754 (E_RNA) where: Base-Base interactions energy: -146.359 where: short stacking energy: -70.744 Base-Backbone interact. energy: -0.421 local terms energy: -86.347956 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -552.277479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.277479 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.005 local terms energy: -154.942367 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -567.885865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.885865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885865 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.001 local terms energy: -159.902227 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -549.710995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.710995 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.005 local terms energy: -158.989031 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -536.506437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.506437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.506437 (E_RNA) where: Base-Base interactions energy: -387.360 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.001 local terms energy: -149.166630 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -544.299697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.299697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.299697 (E_RNA) where: Base-Base interactions energy: -384.711 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.001 local terms energy: -159.587583 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -23.254 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -525.413559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.413559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.413559 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.015 local terms energy: -151.272894 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.500 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: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -403.068723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.068723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.068723 (E_RNA) where: Base-Base interactions energy: -285.911 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.966 local terms energy: -116.190955 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -24.177 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -274.996120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.996120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.996120 (E_RNA) where: Base-Base interactions energy: -158.364 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.961 local terms energy: -115.671242 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -249.862956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.862956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.862956 (E_RNA) where: Base-Base interactions energy: -152.229 where: short stacking energy: -65.644 Base-Backbone interact. energy: -0.687 local terms energy: -96.946768 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -14.056 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -133.193500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.193500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.193500 (E_RNA) where: Base-Base interactions energy: -43.969 where: short stacking energy: -27.044 Base-Backbone interact. energy: -0.723 local terms energy: -88.501480 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -560.864429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.864429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.864429 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.356 local terms energy: -159.755242 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -25.095 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -560.906496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.906496 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.006 local terms energy: -158.634273 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.413 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -548.759840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.759840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.759840 (E_RNA) where: Base-Base interactions energy: -397.242 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.007 local terms energy: -151.510487 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -25.398 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: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -549.663650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.663650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.663650 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.003 local terms energy: -149.142653 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -542.715656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.715656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715656 (E_RNA) where: Base-Base interactions energy: -389.506 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.001 local terms energy: -153.208582 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -24.741 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -534.339778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.339778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.339778 (E_RNA) where: Base-Base interactions energy: -379.846 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.010 local terms energy: -154.484002 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -410.826270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.826270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.826270 (E_RNA) where: Base-Base interactions energy: -288.511 where: short stacking energy: -115.913 Base-Backbone interact. energy: -0.378 local terms energy: -121.937409 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -27.054 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: 273 Temperature: 1.250000 Total energy: -285.801157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.801157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.801157 (E_RNA) where: Base-Base interactions energy: -185.081 where: short stacking energy: -85.623 Base-Backbone interact. energy: -0.219 local terms energy: -100.501379 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -229.180359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.180359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.180359 (E_RNA) where: Base-Base interactions energy: -138.926 where: short stacking energy: -64.684 Base-Backbone interact. energy: -1.701 local terms energy: -88.553393 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -138.508821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.508821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.508821 (E_RNA) where: Base-Base interactions energy: -53.931 where: short stacking energy: -37.966 Base-Backbone interact. energy: -0.831 local terms energy: -83.746947 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -567.548335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.548335 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.002 local terms energy: -165.742458 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.539 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -556.100163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100163 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.433 local terms energy: -161.668310 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -557.390379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390379 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.001 local terms energy: -165.360529 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.466 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -549.604135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.604135 (E_RNA) where: Base-Base interactions energy: -392.550 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.004 local terms energy: -157.050961 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.551 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -527.737784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.737784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.737784 (E_RNA) where: Base-Base interactions energy: -384.638 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.001 local terms energy: -143.099325 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -533.796283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.796283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.796283 (E_RNA) where: Base-Base interactions energy: -391.056 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.002 local terms energy: -142.738076 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -408.621135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.621135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.621135 (E_RNA) where: Base-Base interactions energy: -286.504 where: short stacking energy: -118.313 Base-Backbone interact. energy: -1.568 local terms energy: -120.548962 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -285.915590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.915590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.915590 (E_RNA) where: Base-Base interactions energy: -180.743 where: short stacking energy: -73.041 Base-Backbone interact. energy: 0.690 local terms energy: -105.862032 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -254.161717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.161717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.161717 (E_RNA) where: Base-Base interactions energy: -166.810 where: short stacking energy: -76.659 Base-Backbone interact. energy: -0.304 local terms energy: -87.047345 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -128.844332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.844332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.844332 (E_RNA) where: Base-Base interactions energy: -46.472 where: short stacking energy: -24.629 Base-Backbone interact. energy: 3.475 local terms energy: -85.846623 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -580.032817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.032817 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.000 local terms energy: -168.638230 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.408 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -564.825980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825980 (E_RNA) where: Base-Base interactions energy: -402.039 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.002 local terms energy: -163.384374 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -560.901654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.901654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.901654 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.018 local terms energy: -160.722451 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -532.619427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.619427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.619427 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.138 local terms energy: -154.728012 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.786 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -530.937113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937113 (E_RNA) where: Base-Base interactions energy: -383.090 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.004 local terms energy: -147.843154 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -525.578405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.578405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.578405 (E_RNA) where: Base-Base interactions energy: -372.457 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.100 local terms energy: -153.021965 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -422.376529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.376529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.376529 (E_RNA) where: Base-Base interactions energy: -304.325 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.053 local terms energy: -117.998632 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -16.056 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -254.455700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.455700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.455700 (E_RNA) where: Base-Base interactions energy: -162.018 where: short stacking energy: -77.999 Base-Backbone interact. energy: 0.234 local terms energy: -92.671909 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -13.978 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: 275 Temperature: 1.300000 Total energy: -295.264261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.264261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.264261 (E_RNA) where: Base-Base interactions energy: -192.773 where: short stacking energy: -90.810 Base-Backbone interact. energy: -0.123 local terms energy: -103.088493 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -128.464124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.464124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.464124 (E_RNA) where: Base-Base interactions energy: -48.831 where: short stacking energy: -43.830 Base-Backbone interact. energy: -0.275 local terms energy: -79.357806 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -571.395091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.395091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395091 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.002 local terms energy: -169.862383 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -24.217 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -559.139940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.139940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139940 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.001 local terms energy: -163.584324 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.712 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: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -533.317323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.317323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.317323 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.359 local terms energy: -157.257144 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.790 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -556.631621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.631621 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.001 local terms energy: -157.986546 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -518.378154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.378154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.378154 (E_RNA) where: Base-Base interactions energy: -373.556 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.007 local terms energy: -144.815926 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -44.184 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -539.285746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.285746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285746 (E_RNA) where: Base-Base interactions energy: -380.663 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.002 local terms energy: -158.621390 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.272 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: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -423.671766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.671766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.671766 (E_RNA) where: Base-Base interactions energy: -297.032 where: short stacking energy: -113.153 Base-Backbone interact. energy: -1.239 local terms energy: -125.401086 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -256.177667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.177667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.177667 (E_RNA) where: Base-Base interactions energy: -155.896 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.391 local terms energy: -100.023432 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -252.539483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.539483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.539483 (E_RNA) where: Base-Base interactions energy: -153.071 where: short stacking energy: -65.447 Base-Backbone interact. energy: -0.251 local terms energy: -99.217461 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -122.492042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.492042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.492042 (E_RNA) where: Base-Base interactions energy: -51.612 where: short stacking energy: -36.906 Base-Backbone interact. energy: 2.844 local terms energy: -73.724837 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -569.198822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.198822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.198822 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.003 local terms energy: -160.752307 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -27.133 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: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -573.395234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395234 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.057 local terms energy: -164.467093 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -547.857460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857460 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.035 local terms energy: -154.401025 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -545.914192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.914192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914192 (E_RNA) where: Base-Base interactions energy: -400.108 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.019 local terms energy: -146.201504 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -532.554082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.554082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.554082 (E_RNA) where: Base-Base interactions energy: -374.881 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.125 local terms energy: -157.548640 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -527.108999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.108999 (E_RNA) where: Base-Base interactions energy: -386.805 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.021 local terms energy: -140.530630 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.745 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: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -441.206299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.206299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.206299 (E_RNA) where: Base-Base interactions energy: -313.381 where: short stacking energy: -121.733 Base-Backbone interact. energy: -3.655 local terms energy: -124.170771 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -248.015478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.015478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.015478 (E_RNA) where: Base-Base interactions energy: -147.027 where: short stacking energy: -64.947 Base-Backbone interact. energy: 1.524 local terms energy: -102.512734 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -248.199646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.199646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.199646 (E_RNA) where: Base-Base interactions energy: -144.975 where: short stacking energy: -63.012 Base-Backbone interact. energy: -0.279 local terms energy: -102.944973 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -130.644864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.644864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.644864 (E_RNA) where: Base-Base interactions energy: -38.913 where: short stacking energy: -38.913 Base-Backbone interact. energy: -0.501 local terms energy: -91.230489 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -1.023 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -555.815617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.815617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815617 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.004 local terms energy: -156.765059 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.412 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: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -558.144665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.144665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144665 (E_RNA) where: Base-Base interactions energy: -399.320 where: short stacking energy: -152.358 Base-Backbone interact. energy: 1.227 local terms energy: -160.051235 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -552.085370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.085370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.085370 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.011 local terms energy: -159.429612 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -47.038 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -543.727819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.727819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.727819 (E_RNA) where: Base-Base interactions energy: -400.321 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.025 local terms energy: -143.381735 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -531.460194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.460194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.460194 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -142.594 Base-Backbone interact. energy: -0.043 local terms energy: -154.648581 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -524.725013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.725013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.725013 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.001 local terms energy: -147.672496 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -47.183 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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -407.623102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.623102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.623102 (E_RNA) where: Base-Base interactions energy: -292.726 where: short stacking energy: -110.461 Base-Backbone interact. energy: 0.175 local terms energy: -115.071174 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -268.361356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.361356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.361356 (E_RNA) where: Base-Base interactions energy: -179.654 where: short stacking energy: -66.164 Base-Backbone interact. energy: -0.520 local terms energy: -88.187320 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -7.838 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -280.247606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.247606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.247606 (E_RNA) where: Base-Base interactions energy: -189.679 where: short stacking energy: -66.135 Base-Backbone interact. energy: -1.293 local terms energy: -89.275543 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -163.865165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.865165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.865165 (E_RNA) where: Base-Base interactions energy: -77.265 where: short stacking energy: -38.896 Base-Backbone interact. energy: -0.583 local terms energy: -86.252181 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -586.013210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.013210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.013210 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.048 local terms energy: -175.110089 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -563.607849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.607849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607849 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.049 local terms energy: -164.279878 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.481 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: 279 Temperature: 1.000000 Total energy: -542.643447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643447 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.012 local terms energy: -146.227329 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -546.104734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.104734 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.727 local terms energy: -151.322740 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -529.812831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.812831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.812831 (E_RNA) where: Base-Base interactions energy: -381.368 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.248 local terms energy: -148.197102 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -47.854 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: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -529.858912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.858912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.858912 (E_RNA) where: Base-Base interactions energy: -384.014 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.013 local terms energy: -145.832174 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.808 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: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -426.843088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.843088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.843088 (E_RNA) where: Base-Base interactions energy: -297.701 where: short stacking energy: -118.685 Base-Backbone interact. energy: -0.901 local terms energy: -128.240782 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -310.057182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.057182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.057182 (E_RNA) where: Base-Base interactions energy: -218.629 where: short stacking energy: -87.086 Base-Backbone interact. energy: -1.449 local terms energy: -89.979010 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -254.779688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.779688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.779688 (E_RNA) where: Base-Base interactions energy: -152.365 where: short stacking energy: -58.371 Base-Backbone interact. energy: -0.659 local terms energy: -101.755068 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -3.173 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -174.922629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.922629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.922629 (E_RNA) where: Base-Base interactions energy: -76.040 where: short stacking energy: -41.212 Base-Backbone interact. energy: 0.659 local terms energy: -99.541933 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -572.381901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.381901 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.003 local terms energy: -167.043409 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -563.784141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.784141 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.006 local terms energy: -168.709075 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -552.251776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.251776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.251776 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.436 local terms energy: -155.970866 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -549.629801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.629801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629801 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.280 local terms energy: -158.564244 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -22.508 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: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -539.344684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.344684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.344684 (E_RNA) where: Base-Base interactions energy: -390.442 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.037 local terms energy: -148.865465 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -20.528 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: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -524.278584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.278584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.278584 (E_RNA) where: Base-Base interactions energy: -379.035 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.000 local terms energy: -145.243013 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.059 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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -416.976802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.976802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.976802 (E_RNA) where: Base-Base interactions energy: -293.755 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.821 local terms energy: -122.400598 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -320.574083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.574083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.574083 (E_RNA) where: Base-Base interactions energy: -208.247 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.279 local terms energy: -112.048288 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -246.085423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.085423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.085423 (E_RNA) where: Base-Base interactions energy: -162.767 where: short stacking energy: -69.133 Base-Backbone interact. energy: 1.580 local terms energy: -84.898535 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -7.292 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: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -123.148546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.148546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.148546 (E_RNA) where: Base-Base interactions energy: -55.049 where: short stacking energy: -32.440 Base-Backbone interact. energy: -0.470 local terms energy: -69.428437 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: 6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -564.661618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661618 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.001 local terms energy: -161.697541 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -558.173022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.173022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.173022 (E_RNA) where: Base-Base interactions energy: -397.680 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.240 local terms energy: -160.253283 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -44.070 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: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -562.229289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229289 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.005 local terms energy: -168.612064 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -524.813604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.813604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.813604 (E_RNA) where: Base-Base interactions energy: -378.628 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.282 local terms energy: -145.904155 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.182 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -533.449282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.449282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.449282 (E_RNA) where: Base-Base interactions energy: -383.002 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.004 local terms energy: -153.544797 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -523.915856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.915856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915856 (E_RNA) where: Base-Base interactions energy: -383.740 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.301 local terms energy: -139.874648 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.153 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -434.170053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.170053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.170053 (E_RNA) where: Base-Base interactions energy: -303.423 where: short stacking energy: -121.104 Base-Backbone interact. energy: 0.368 local terms energy: -131.115324 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -311.314350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.314350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.314350 (E_RNA) where: Base-Base interactions energy: -209.276 where: short stacking energy: -91.640 Base-Backbone interact. energy: -0.192 local terms energy: -102.693103 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -257.422746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.422746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.422746 (E_RNA) where: Base-Base interactions energy: -153.857 where: short stacking energy: -65.409 Base-Backbone interact. energy: -0.705 local terms energy: -102.860644 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -10.883 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: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -130.477732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.477732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.477732 (E_RNA) where: Base-Base interactions energy: -56.399 where: short stacking energy: -39.568 Base-Backbone interact. energy: 0.011 local terms energy: -74.089387 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -574.732196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.732196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732196 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.165 local terms energy: -175.108348 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -556.053941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.053941 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.006 local terms energy: -160.020349 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -545.073898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.073898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073898 (E_RNA) where: Base-Base interactions energy: -399.322 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.004 local terms energy: -145.748035 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -554.387330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.387330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387330 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -156.483 Base-Backbone interact. energy: 0.184 local terms energy: -153.367956 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -530.347601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.347601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.347601 (E_RNA) where: Base-Base interactions energy: -387.322 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.312 local terms energy: -142.713653 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -521.204239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.204239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.204239 (E_RNA) where: Base-Base interactions energy: -380.727 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.423 local terms energy: -142.155604 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -426.606611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.606611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.606611 (E_RNA) where: Base-Base interactions energy: -308.431 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.654 local terms energy: -117.520991 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -310.209555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.209555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.209555 (E_RNA) where: Base-Base interactions energy: -199.709 where: short stacking energy: -82.143 Base-Backbone interact. energy: -0.846 local terms energy: -109.654984 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -9.758 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -253.462244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.462244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.462244 (E_RNA) where: Base-Base interactions energy: -154.690 where: short stacking energy: -68.810 Base-Backbone interact. energy: 0.130 local terms energy: -99.319116 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -125.960738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.960738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.960738 (E_RNA) where: Base-Base interactions energy: -51.362 where: short stacking energy: -29.205 Base-Backbone interact. energy: -0.392 local terms energy: -74.207269 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: 7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -565.112964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.112964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.112964 (E_RNA) where: Base-Base interactions energy: -405.679 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.159 local terms energy: -160.578880 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -557.225424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225424 (E_RNA) where: Base-Base interactions energy: -395.250 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.015 local terms energy: -161.961240 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.046 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -558.446222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446222 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.020 local terms energy: -156.389860 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.277 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: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -557.472386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472386 (E_RNA) where: Base-Base interactions energy: -402.225 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.006 local terms energy: -155.241306 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.253 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -535.892873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.892873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892873 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.631 local terms energy: -153.802219 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.477 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -531.820337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.820337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.820337 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.164 local terms energy: -149.590234 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -405.534991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.534991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.534991 (E_RNA) where: Base-Base interactions energy: -282.739 where: short stacking energy: -110.747 Base-Backbone interact. energy: 1.168 local terms energy: -123.963545 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -22.939 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -256.484241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.484241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.484241 (E_RNA) where: Base-Base interactions energy: -163.851 where: short stacking energy: -67.757 Base-Backbone interact. energy: 0.313 local terms energy: -92.946752 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -5.583 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: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -251.673648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.673648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.673648 (E_RNA) where: Base-Base interactions energy: -153.189 where: short stacking energy: -79.298 Base-Backbone interact. energy: -0.158 local terms energy: -98.326490 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -138.952848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.952848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.952848 (E_RNA) where: Base-Base interactions energy: -50.277 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.306 local terms energy: -88.369388 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -567.667440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.667440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667440 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.047 local terms energy: -166.370877 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.184 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: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -555.556595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.556595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.556595 (E_RNA) where: Base-Base interactions energy: -399.979 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.002 local terms energy: -155.575425 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.816 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -549.366938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.366938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.366938 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.002 local terms energy: -153.561455 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -545.306106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.306106 (E_RNA) where: Base-Base interactions energy: -389.256 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.001 local terms energy: -156.373080 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -530.359169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.359169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359169 (E_RNA) where: Base-Base interactions energy: -383.971 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.008 local terms energy: -146.379372 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -18.402 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -529.534839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.534839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.534839 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.006 local terms energy: -144.425117 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.871 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -428.328020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.328020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.328020 (E_RNA) where: Base-Base interactions energy: -299.038 where: short stacking energy: -111.312 Base-Backbone interact. energy: -1.182 local terms energy: -128.107980 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -28.257 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -283.404829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.404829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.404829 (E_RNA) where: Base-Base interactions energy: -172.953 where: short stacking energy: -91.149 Base-Backbone interact. energy: -1.362 local terms energy: -109.089439 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -25.295 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -130.438376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.438376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.438376 (E_RNA) where: Base-Base interactions energy: -43.244 where: short stacking energy: -33.728 Base-Backbone interact. energy: -0.232 local terms energy: -86.962497 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: 6.816 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -246.287266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.287266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.287266 (E_RNA) where: Base-Base interactions energy: -143.813 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.454 local terms energy: -102.714629 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -566.156081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.156081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156081 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.629 local terms energy: -160.559807 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -558.822627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.822627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.822627 (E_RNA) where: Base-Base interactions energy: -398.594 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.176 local terms energy: -160.052707 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -546.671407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.671407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.671407 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.012 local terms energy: -147.128423 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -44.804 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: 285 Temperature: 1.050000 Total energy: -544.633541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.633541 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.166 local terms energy: -153.727327 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -533.929877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.929877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.929877 (E_RNA) where: Base-Base interactions energy: -387.525 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.130 local terms energy: -146.274177 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.187 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -528.261413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.261413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.261413 (E_RNA) where: Base-Base interactions energy: -379.381 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.004 local terms energy: -148.876587 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -427.503138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.503138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.503138 (E_RNA) where: Base-Base interactions energy: -303.767 where: short stacking energy: -117.735 Base-Backbone interact. energy: -2.006 local terms energy: -121.730299 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -32.798 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -258.900907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.900907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.900907 (E_RNA) where: Base-Base interactions energy: -166.713 where: short stacking energy: -64.660 Base-Backbone interact. energy: -0.365 local terms energy: -91.822721 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -12.047 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: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -139.360863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.360863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.360863 (E_RNA) where: Base-Base interactions energy: -40.360 where: short stacking energy: -21.248 Base-Backbone interact. energy: 1.559 local terms energy: -100.558985 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: 5.144 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: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -248.990764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.990764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.990764 (E_RNA) where: Base-Base interactions energy: -153.742 where: short stacking energy: -66.865 Base-Backbone interact. energy: -1.530 local terms energy: -93.718950 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -560.325163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.325163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.325163 (E_RNA) where: Base-Base interactions energy: -394.967 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.297 local terms energy: -165.060670 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -561.411074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.411074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.411074 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.436 local terms energy: -162.405512 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.507 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -552.417924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.417924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417924 (E_RNA) where: Base-Base interactions energy: -398.328 where: short stacking energy: -165.483 Base-Backbone interact. energy: 0.566 local terms energy: -154.655802 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.202 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -539.526115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.526115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.526115 (E_RNA) where: Base-Base interactions energy: -382.080 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.001 local terms energy: -157.445504 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.865 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -525.552612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.552612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.552612 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.005 local terms energy: -142.146900 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -17.696 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: 3.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -517.986982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.986982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.986982 (E_RNA) where: Base-Base interactions energy: -370.861 where: short stacking energy: -146.614 Base-Backbone interact. energy: 0.776 local terms energy: -147.901861 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -431.452938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.452938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.452938 (E_RNA) where: Base-Base interactions energy: -297.885 where: short stacking energy: -121.315 Base-Backbone interact. energy: 2.940 local terms energy: -136.508368 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -34.916 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -262.418488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.418488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.418488 (E_RNA) where: Base-Base interactions energy: -167.358 where: short stacking energy: -71.668 Base-Backbone interact. energy: -0.345 local terms energy: -94.715568 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -6.862 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -247.990611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.990611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.990611 (E_RNA) where: Base-Base interactions energy: -164.326 where: short stacking energy: -65.865 Base-Backbone interact. energy: 3.874 local terms energy: -87.538501 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -131.748623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.748623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.748623 (E_RNA) where: Base-Base interactions energy: -51.828 where: short stacking energy: -50.712 Base-Backbone interact. energy: -0.613 local terms energy: -79.307639 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -568.130686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.130686 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.042 local terms energy: -159.276335 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.543 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -562.031386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.031386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031386 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.001 local terms energy: -165.955156 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.612 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -551.731277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731277 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.042 local terms energy: -153.407714 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -550.241213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.241213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.241213 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.117 local terms energy: -158.625319 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -524.821114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.821114 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.055 local terms energy: -147.853304 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -518.812182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.812182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.812182 (E_RNA) where: Base-Base interactions energy: -376.713 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.003 local terms energy: -142.096759 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -413.011158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.011158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.011158 (E_RNA) where: Base-Base interactions energy: -283.751 where: short stacking energy: -106.206 Base-Backbone interact. energy: -1.711 local terms energy: -127.549561 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -254.654639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.654639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.654639 (E_RNA) where: Base-Base interactions energy: -152.281 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.213 local terms energy: -102.161480 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -8.698 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -234.637689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.637689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.637689 (E_RNA) where: Base-Base interactions energy: -138.067 where: short stacking energy: -72.436 Base-Backbone interact. energy: -0.187 local terms energy: -98.718333 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -169.693886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.693886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.693886 (E_RNA) where: Base-Base interactions energy: -81.786 where: short stacking energy: -39.445 Base-Backbone interact. energy: -0.563 local terms energy: -87.344482 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -15.475 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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -570.946248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946248 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.000 local terms energy: -165.689884 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -571.224680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.224680 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.007 local terms energy: -163.354151 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -552.601795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.601795 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.001 local terms energy: -158.917261 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -552.266716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.266716 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.004 local terms energy: -157.370570 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -539.864822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.864822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864822 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.041 local terms energy: -150.234018 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -23.950 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -515.491030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.491030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.491030 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.003 local terms energy: -142.870921 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.619 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -417.904984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.904984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.904984 (E_RNA) where: Base-Base interactions energy: -298.885 where: short stacking energy: -111.770 Base-Backbone interact. energy: 1.226 local terms energy: -120.246043 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -259.350998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.350998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.350998 (E_RNA) where: Base-Base interactions energy: -151.222 where: short stacking energy: -59.021 Base-Backbone interact. energy: -0.496 local terms energy: -107.633036 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -243.971659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.971659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.971659 (E_RNA) where: Base-Base interactions energy: -145.382 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.123 local terms energy: -98.467500 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -172.394321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.394321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.394321 (E_RNA) where: Base-Base interactions energy: -95.298 where: short stacking energy: -37.701 Base-Backbone interact. energy: -1.275 local terms energy: -75.821513 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -0.274 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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -560.464038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.464038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.464038 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.059 local terms energy: -167.296011 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -557.804676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804676 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.003 local terms energy: -155.221988 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -551.641900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.641900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.641900 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.280 local terms energy: -160.495232 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.024 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -553.608440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.608440 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.001 local terms energy: -166.169547 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.227 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -536.665768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.665768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665768 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.162 local terms energy: -145.572155 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -526.817988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.817988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.817988 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.004 local terms energy: -141.944774 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -442.120321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.120321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.120321 (E_RNA) where: Base-Base interactions energy: -321.977 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.609 local terms energy: -119.534887 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -32.551 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: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -285.672452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.672452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.672452 (E_RNA) where: Base-Base interactions energy: -179.329 where: short stacking energy: -80.495 Base-Backbone interact. energy: 1.578 local terms energy: -107.921144 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -227.967073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.967073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.967073 (E_RNA) where: Base-Base interactions energy: -124.461 where: short stacking energy: -53.793 Base-Backbone interact. energy: -0.518 local terms energy: -102.987538 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -150.137755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.137755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.137755 (E_RNA) where: Base-Base interactions energy: -76.974 where: short stacking energy: -29.537 Base-Backbone interact. energy: -0.591 local terms energy: -72.572930 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: 4.178 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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -558.220089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220089 (E_RNA) where: Base-Base interactions energy: -399.407 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.036 local terms energy: -158.776982 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -551.399392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.399392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399392 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.007 local terms energy: -150.381868 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -552.178652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.178652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.178652 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.001 local terms energy: -153.154362 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -551.296393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.296393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.296393 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.001 local terms energy: -157.942727 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -539.951422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.951422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.951422 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.280 local terms energy: -144.411981 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -25.268 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: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -501.087479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.087479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.087479 (E_RNA) where: Base-Base interactions energy: -365.634 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.812 local terms energy: -135.461113 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -446.985593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.985593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.985593 (E_RNA) where: Base-Base interactions energy: -326.044 where: short stacking energy: -127.276 Base-Backbone interact. energy: -0.033 local terms energy: -120.908699 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -30.674 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -243.990164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.990164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.990164 (E_RNA) where: Base-Base interactions energy: -160.761 where: short stacking energy: -53.413 Base-Backbone interact. energy: -1.792 local terms energy: -81.437532 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -8.341 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: 290 Temperature: 1.300000 Total energy: -272.332653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.332653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.332653 (E_RNA) where: Base-Base interactions energy: -167.686 where: short stacking energy: -68.348 Base-Backbone interact. energy: -0.855 local terms energy: -103.791368 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -124.838707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.838707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.838707 (E_RNA) where: Base-Base interactions energy: -42.046 where: short stacking energy: -28.844 Base-Backbone interact. energy: -0.345 local terms energy: -82.958420 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: 7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -569.086449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086449 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.788 local terms energy: -164.323312 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -565.784379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.784379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.784379 (E_RNA) where: Base-Base interactions energy: -403.601 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.239 local terms energy: -162.071103 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -22.361 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: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -540.627939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.627939 (E_RNA) where: Base-Base interactions energy: -383.351 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.002 local terms energy: -158.038031 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -27.023 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: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -550.460161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.460161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.460161 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.042 local terms energy: -157.129906 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.339 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -545.309107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.309107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.309107 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.635 local terms energy: -147.566146 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -508.852451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.852451 (E_RNA) where: Base-Base interactions energy: -369.390 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.431 local terms energy: -140.070759 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -451.479053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.479053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.479053 (E_RNA) where: Base-Base interactions energy: -330.400 where: short stacking energy: -120.180 Base-Backbone interact. energy: 0.450 local terms energy: -121.529718 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -30.005 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: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -245.431822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.431822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.431822 (E_RNA) where: Base-Base interactions energy: -160.123 where: short stacking energy: -55.547 Base-Backbone interact. energy: -1.131 local terms energy: -84.177347 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -5.933 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: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -224.954430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.954430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.954430 (E_RNA) where: Base-Base interactions energy: -120.493 where: short stacking energy: -58.013 Base-Backbone interact. energy: -0.386 local terms energy: -104.075489 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -7.173 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: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -142.187265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.187265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.187265 (E_RNA) where: Base-Base interactions energy: -56.062 where: short stacking energy: -38.609 Base-Backbone interact. energy: -0.243 local terms energy: -85.883086 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -579.584900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.584900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.584900 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.000 local terms energy: -164.761594 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -557.312420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312420 (E_RNA) where: Base-Base interactions energy: -396.349 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.961534 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -551.074066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.074066 (E_RNA) where: Base-Base interactions energy: -398.026 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.016 local terms energy: -153.032318 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -23.954 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: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -524.331554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.331554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.331554 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -151.013 Base-Backbone interact. energy: 0.335 local terms energy: -138.722542 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -44.454 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -527.950038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.950038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.950038 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -140.540 Base-Backbone interact. energy: -0.001 local terms energy: -149.063139 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -43.996 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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -516.307427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.307427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.307427 (E_RNA) where: Base-Base interactions energy: -371.141 where: short stacking energy: -143.465 Base-Backbone interact. energy: 0.162 local terms energy: -145.602278 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -458.289324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.289324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.289324 (E_RNA) where: Base-Base interactions energy: -327.764 where: short stacking energy: -122.392 Base-Backbone interact. energy: -1.720 local terms energy: -128.805054 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -253.073324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.073324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.073324 (E_RNA) where: Base-Base interactions energy: -144.795 where: short stacking energy: -67.344 Base-Backbone interact. energy: -0.362 local terms energy: -107.916285 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -5.893 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -246.717795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.717795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.717795 (E_RNA) where: Base-Base interactions energy: -161.005 where: short stacking energy: -61.569 Base-Backbone interact. energy: 1.978 local terms energy: -87.690545 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -12.287 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -143.038522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.038522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.038522 (E_RNA) where: Base-Base interactions energy: -67.728 where: short stacking energy: -28.839 Base-Backbone interact. energy: 3.354 local terms energy: -79.205103 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: 5.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -564.723164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723164 (E_RNA) where: Base-Base interactions energy: -407.829 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.001 local terms energy: -156.893702 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -563.953735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.953735 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.005 local terms energy: -163.952393 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.107 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -548.550416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.550416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550416 (E_RNA) where: Base-Base interactions energy: -391.673 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.079 local terms energy: -156.798677 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.541 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -532.481464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.481464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.481464 (E_RNA) where: Base-Base interactions energy: -388.564 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.170 local terms energy: -143.747961 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -530.181951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.181951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.181951 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.045 local terms energy: -153.905806 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.940 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -522.224749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.224749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224749 (E_RNA) where: Base-Base interactions energy: -378.151 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.002 local terms energy: -144.071722 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -449.437376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.437376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.437376 (E_RNA) where: Base-Base interactions energy: -330.374 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.856 local terms energy: -118.208032 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -31.703 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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -269.353761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.353761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.353761 (E_RNA) where: Base-Base interactions energy: -170.530 where: short stacking energy: -63.455 Base-Backbone interact. energy: 0.320 local terms energy: -99.144129 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -229.646918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.646918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.646918 (E_RNA) where: Base-Base interactions energy: -142.698 where: short stacking energy: -60.487 Base-Backbone interact. energy: -0.041 local terms energy: -86.907619 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -127.772252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.772252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.772252 (E_RNA) where: Base-Base interactions energy: -40.742 where: short stacking energy: -35.017 Base-Backbone interact. energy: -0.605 local terms energy: -88.009157 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: 3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -565.319851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.319851 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.240 local terms energy: -157.568652 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -27.232 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -569.946749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946749 (E_RNA) where: Base-Base interactions energy: -400.939 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.275 local terms energy: -168.732427 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -547.233616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.233616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233616 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.044 local terms energy: -155.631957 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -531.276335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.276335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.276335 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.018 local terms energy: -146.486253 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -542.839538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.839538 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.010 local terms energy: -152.210828 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -519.989075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.989075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.989075 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.043 local terms energy: -140.972726 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -447.904805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.904805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.904805 (E_RNA) where: Base-Base interactions energy: -319.211 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.689 local terms energy: -128.004733 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -255.567594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.567594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.567594 (E_RNA) where: Base-Base interactions energy: -146.358 where: short stacking energy: -75.392 Base-Backbone interact. energy: 0.339 local terms energy: -109.548551 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -251.725004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.725004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.725004 (E_RNA) where: Base-Base interactions energy: -150.541 where: short stacking energy: -66.449 Base-Backbone interact. energy: 0.681 local terms energy: -101.865253 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -129.024266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.024266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.024266 (E_RNA) where: Base-Base interactions energy: -41.850 where: short stacking energy: -33.527 Base-Backbone interact. energy: -0.264 local terms energy: -86.910289 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: 2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -574.376960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.376960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.376960 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.008 local terms energy: -162.068075 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -551.800133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.800133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800133 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.455 local terms energy: -160.515177 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -551.619015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.619015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.619015 (E_RNA) where: Base-Base interactions energy: -390.096 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.241 local terms energy: -161.282646 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -539.362333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.362333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.362333 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.004 local terms energy: -153.243189 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -50.617 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -519.322944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.322944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.322944 (E_RNA) where: Base-Base interactions energy: -379.824 where: short stacking energy: -145.616 Base-Backbone interact. energy: -0.359 local terms energy: -140.309319 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -512.547748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.547748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.547748 (E_RNA) where: Base-Base interactions energy: -375.447 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.023 local terms energy: -137.077139 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -449.969152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.969152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.969152 (E_RNA) where: Base-Base interactions energy: -324.231 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.480 local terms energy: -125.258938 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -32.462 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: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -259.142075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.142075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.142075 (E_RNA) where: Base-Base interactions energy: -164.827 where: short stacking energy: -56.618 Base-Backbone interact. energy: 0.588 local terms energy: -94.903672 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -242.580156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.580156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.580156 (E_RNA) where: Base-Base interactions energy: -138.866 where: short stacking energy: -60.591 Base-Backbone interact. energy: -0.334 local terms energy: -103.380211 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -136.458128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.458128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.458128 (E_RNA) where: Base-Base interactions energy: -45.931 where: short stacking energy: -45.584 Base-Backbone interact. energy: -0.657 local terms energy: -89.869407 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -574.672665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.672665 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -163.179 Base-Backbone interact. energy: 0.027 local terms energy: -170.936341 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -52.785 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -560.446426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.446426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.446426 (E_RNA) where: Base-Base interactions energy: -387.823 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.005 local terms energy: -172.618418 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -27.507 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -552.736285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.736285 (E_RNA) where: Base-Base interactions energy: -395.908 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.007 local terms energy: -156.821317 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -543.414412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.414412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.414412 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.006 local terms energy: -150.882986 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.267 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -533.351124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.351124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.351124 (E_RNA) where: Base-Base interactions energy: -390.744 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.004 local terms energy: -142.603496 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.354 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: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -524.543446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.543446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.543446 (E_RNA) where: Base-Base interactions energy: -373.151 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.474 local terms energy: -150.918500 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.970 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -448.338698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.338698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.338698 (E_RNA) where: Base-Base interactions energy: -325.355 where: short stacking energy: -122.462 Base-Backbone interact. energy: -0.343 local terms energy: -122.640053 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -27.286 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: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -260.832658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.832658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.832658 (E_RNA) where: Base-Base interactions energy: -157.060 where: short stacking energy: -70.018 Base-Backbone interact. energy: 2.211 local terms energy: -105.983481 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -240.089040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.089040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.089040 (E_RNA) where: Base-Base interactions energy: -150.567 where: short stacking energy: -70.868 Base-Backbone interact. energy: -1.242 local terms energy: -88.279878 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -126.682447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.682447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.682447 (E_RNA) where: Base-Base interactions energy: -43.090 where: short stacking energy: -36.066 Base-Backbone interact. energy: -0.177 local terms energy: -83.415856 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: 0.713 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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -574.981573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.981573 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.218 local terms energy: -173.584387 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -26.487 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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -559.371928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.371928 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.006 local terms energy: -161.181789 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -551.043432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.043432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.043432 (E_RNA) where: Base-Base interactions energy: -385.610 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.005 local terms energy: -165.427721 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.790 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -549.465704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.465704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.465704 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.001 local terms energy: -159.561662 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -526.727279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.727279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.727279 (E_RNA) where: Base-Base interactions energy: -375.706 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.470 local terms energy: -150.621273 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -26.241 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: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -529.284848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.284848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.284848 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.031 local terms energy: -139.015879 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -444.562540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.562540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.562540 (E_RNA) where: Base-Base interactions energy: -319.643 where: short stacking energy: -127.886 Base-Backbone interact. energy: 1.129 local terms energy: -126.048842 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -32.331 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -267.906808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.906808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.906808 (E_RNA) where: Base-Base interactions energy: -171.968 where: short stacking energy: -76.636 Base-Backbone interact. energy: 1.803 local terms energy: -97.741854 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -242.138459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.138459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.138459 (E_RNA) where: Base-Base interactions energy: -145.396 where: short stacking energy: -63.821 Base-Backbone interact. energy: 0.542 local terms energy: -97.284448 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -2.585 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: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -130.013034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.013034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.013034 (E_RNA) where: Base-Base interactions energy: -32.604 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.961 local terms energy: -96.447590 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: 1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -572.657852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.657852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657852 (E_RNA) where: Base-Base interactions energy: -405.459 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.006 local terms energy: -167.193461 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -564.944983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944983 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.122 local terms energy: -164.554875 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -545.423264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.423264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.423264 (E_RNA) where: Base-Base interactions energy: -385.954 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.000 local terms energy: -159.468350 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -47.884 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -540.963299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963299 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -145.204 Base-Backbone interact. energy: -0.416 local terms energy: -157.329842 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -544.067104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067104 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.002 local terms energy: -154.263932 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.051 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -523.757600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.757600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.757600 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.002 local terms energy: -147.903911 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -466.387487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.387487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.387487 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -131.277 Base-Backbone interact. energy: 0.184 local terms energy: -132.402958 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -35.598 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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -276.367219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.367219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.367219 (E_RNA) where: Base-Base interactions energy: -172.970 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.112 local terms energy: -103.285261 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -18.312 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: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -242.888501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.888501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.888501 (E_RNA) where: Base-Base interactions energy: -146.193 where: short stacking energy: -59.741 Base-Backbone interact. energy: -1.112 local terms energy: -95.582953 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -6.613 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -126.411592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.411592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.411592 (E_RNA) where: Base-Base interactions energy: -36.173 where: short stacking energy: -26.824 Base-Backbone interact. energy: -1.749 local terms energy: -88.489944 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: 3.408 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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -566.775401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775401 (E_RNA) where: Base-Base interactions energy: -409.204 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.380 local terms energy: -157.587627 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -26.618 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: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -547.168274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.168274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168274 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.037 local terms energy: -158.091624 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.294 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: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -551.600434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.600434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600434 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.002 local terms energy: -159.546267 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -51.893 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -527.968308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.968308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.968308 (E_RNA) where: Base-Base interactions energy: -378.245 where: short stacking energy: -146.690 Base-Backbone interact. energy: 0.009 local terms energy: -153.170595 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -530.081398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.081398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.081398 (E_RNA) where: Base-Base interactions energy: -376.227 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.579 local terms energy: -153.274988 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -535.804051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.804051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.804051 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.001 local terms energy: -148.231359 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.159 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: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -455.633753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.633753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.633753 (E_RNA) where: Base-Base interactions energy: -322.490 where: short stacking energy: -121.473 Base-Backbone interact. energy: 0.221 local terms energy: -133.364013 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -28.660 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: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -267.576472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.576472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.576472 (E_RNA) where: Base-Base interactions energy: -170.430 where: short stacking energy: -67.566 Base-Backbone interact. energy: 0.419 local terms energy: -97.565695 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -6.031 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -272.062629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.062629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.062629 (E_RNA) where: Base-Base interactions energy: -166.241 where: short stacking energy: -74.387 Base-Backbone interact. energy: -0.366 local terms energy: -105.455241 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -140.738374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.738374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.738374 (E_RNA) where: Base-Base interactions energy: -59.150 where: short stacking energy: -43.858 Base-Backbone interact. energy: -0.301 local terms energy: -81.427657 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -569.689269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.689269 (E_RNA) where: Base-Base interactions energy: -409.357 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.011 local terms energy: -160.321020 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -569.201754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.201754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201754 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.202 local terms energy: -165.932238 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -553.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984397 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.006 local terms energy: -161.933079 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -26.214 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -545.685922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685922 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.007 local terms energy: -152.273137 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -22.598 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -528.907087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.907087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.907087 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.001 local terms energy: -141.676280 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -517.664728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.664728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.664728 (E_RNA) where: Base-Base interactions energy: -374.208 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.006 local terms energy: -143.450911 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -442.928835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.928835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.928835 (E_RNA) where: Base-Base interactions energy: -309.942 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.415 local terms energy: -132.571748 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -265.630079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.630079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.630079 (E_RNA) where: Base-Base interactions energy: -171.733 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.395 local terms energy: -93.502702 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -10.400 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -255.121998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.121998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.121998 (E_RNA) where: Base-Base interactions energy: -145.316 where: short stacking energy: -63.768 Base-Backbone interact. energy: -0.517 local terms energy: -109.288611 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -14.508 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -131.104200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.104200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.104200 (E_RNA) where: Base-Base interactions energy: -48.614 where: short stacking energy: -28.479 Base-Backbone interact. energy: -1.126 local terms energy: -81.363383 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: 1.068 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -561.220998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.220998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.220998 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.006 local terms energy: -163.795779 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -562.234993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.234993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234993 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.289 local terms energy: -165.358365 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -24.659 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -541.458061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.458061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.458061 (E_RNA) where: Base-Base interactions energy: -389.404 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.000 local terms energy: -152.053932 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -46.255 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -531.366076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.366076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366076 (E_RNA) where: Base-Base interactions energy: -373.822 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.001 local terms energy: -158.293283 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.361 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: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -531.823466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.823466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.823466 (E_RNA) where: Base-Base interactions energy: -384.089 where: short stacking energy: -146.173 Base-Backbone interact. energy: -0.166 local terms energy: -147.568603 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -20.716 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -519.267299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.267299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.267299 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.501 local terms energy: -146.141961 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -14.932 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: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -442.459692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.459692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.459692 (E_RNA) where: Base-Base interactions energy: -318.879 where: short stacking energy: -117.915 Base-Backbone interact. energy: -0.527 local terms energy: -123.053870 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -22.467 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: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -274.430329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.430329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.430329 (E_RNA) where: Base-Base interactions energy: -160.374 where: short stacking energy: -70.361 Base-Backbone interact. energy: -0.574 local terms energy: -113.481794 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -14.297 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: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -238.534598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.534598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.534598 (E_RNA) where: Base-Base interactions energy: -147.431 where: short stacking energy: -66.763 Base-Backbone interact. energy: -0.479 local terms energy: -90.624371 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -139.164446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.164446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.164446 (E_RNA) where: Base-Base interactions energy: -60.530 where: short stacking energy: -37.985 Base-Backbone interact. energy: -1.868 local terms energy: -76.766849 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: 3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -570.858491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.858491 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.575 local terms energy: -163.934462 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -565.298560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.298560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298560 (E_RNA) where: Base-Base interactions energy: -411.435 where: short stacking energy: -164.730 Base-Backbone interact. energy: 0.031 local terms energy: -153.894133 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -545.074999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.074999 (E_RNA) where: Base-Base interactions energy: -391.056 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.201 local terms energy: -154.371646 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -533.607493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.607493 (E_RNA) where: Base-Base interactions energy: -387.101 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.007 local terms energy: -146.499233 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.320 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: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -549.326156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.326156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.326156 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.046 local terms energy: -156.149849 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -524.063914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.063914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.063914 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.007 local terms energy: -149.867242 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.757 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: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -439.496435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.496435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.496435 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -125.807 Base-Backbone interact. energy: -0.577 local terms energy: -124.170163 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -31.567 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -275.260752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.260752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.260752 (E_RNA) where: Base-Base interactions energy: -176.811 where: short stacking energy: -65.773 Base-Backbone interact. energy: -3.887 local terms energy: -94.562742 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -246.420578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.420578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.420578 (E_RNA) where: Base-Base interactions energy: -147.010 where: short stacking energy: -65.761 Base-Backbone interact. energy: 0.359 local terms energy: -99.769775 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -160.117848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.117848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.117848 (E_RNA) where: Base-Base interactions energy: -88.575 where: short stacking energy: -42.709 Base-Backbone interact. energy: 0.273 local terms energy: -73.107783 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.217 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: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -573.431653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.431653 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.335 local terms energy: -169.108649 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -23.903 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: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -563.353091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.353091 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.425 local terms energy: -163.757524 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -547.353902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.353902 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -151.954 Base-Backbone interact. energy: -1.119 local terms energy: -158.220628 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -20.992 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: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -543.745241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.745241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745241 (E_RNA) where: Base-Base interactions energy: -396.266 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.000 local terms energy: -147.478480 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -534.703937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.703937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.703937 (E_RNA) where: Base-Base interactions energy: -383.626 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.400 local terms energy: -150.677935 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.987 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -536.690035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.690035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.690035 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.000 local terms energy: -149.486521 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -25.845 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: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -415.370745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.370745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.370745 (E_RNA) where: Base-Base interactions energy: -289.009 where: short stacking energy: -109.633 Base-Backbone interact. energy: -0.029 local terms energy: -126.332163 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -29.965 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: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -273.504062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.504062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.504062 (E_RNA) where: Base-Base interactions energy: -194.845 where: short stacking energy: -78.210 Base-Backbone interact. energy: -1.175 local terms energy: -77.484013 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -9.272 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -232.212500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.212500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.212500 (E_RNA) where: Base-Base interactions energy: -132.067 where: short stacking energy: -52.874 Base-Backbone interact. energy: -0.350 local terms energy: -99.795142 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -6.678 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -169.412063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.412063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.412063 (E_RNA) where: Base-Base interactions energy: -80.857 where: short stacking energy: -47.368 Base-Backbone interact. energy: -1.649 local terms energy: -86.906291 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -560.671349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.671349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.671349 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.115 local terms energy: -159.376676 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.459 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -562.760456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.760456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760456 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.002 local terms energy: -161.238017 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -544.421107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.421107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.421107 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.153 local terms energy: -153.793413 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -539.736260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.736260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.736260 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.049 local terms energy: -153.189376 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -23.875 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: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -532.156222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.156222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.156222 (E_RNA) where: Base-Base interactions energy: -383.618 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.043 local terms energy: -148.496015 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -22.116 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: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -531.299568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.299568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.299568 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.016 local terms energy: -148.006279 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -46.006 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: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -417.383290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.383290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.383290 (E_RNA) where: Base-Base interactions energy: -287.830 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.116 local terms energy: -129.437160 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -256.798953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.798953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.798953 (E_RNA) where: Base-Base interactions energy: -142.102 where: short stacking energy: -58.886 Base-Backbone interact. energy: 0.750 local terms energy: -115.447250 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -188.729855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.729855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.729855 (E_RNA) where: Base-Base interactions energy: -93.573 where: short stacking energy: -59.097 Base-Backbone interact. energy: 3.879 local terms energy: -99.035787 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -233.514047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.514047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.514047 (E_RNA) where: Base-Base interactions energy: -143.349 where: short stacking energy: -57.320 Base-Backbone interact. energy: -0.553 local terms energy: -89.611933 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -564.833793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.833793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833793 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.044 local terms energy: -159.522803 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -555.738387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738387 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -158.360 Base-Backbone interact. energy: 0.295 local terms energy: -154.123229 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -47.501 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: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -555.447653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.447653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.447653 (E_RNA) where: Base-Base interactions energy: -391.787 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.002 local terms energy: -163.659396 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -540.824387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.824387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.824387 (E_RNA) where: Base-Base interactions energy: -393.145 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.282 local terms energy: -147.397573 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.871 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -543.223275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.223275 (E_RNA) where: Base-Base interactions energy: -388.503 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.044 local terms energy: -154.676460 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.045 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -541.120741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120741 (E_RNA) where: Base-Base interactions energy: -390.537 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.182 local terms energy: -150.401858 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -422.376639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.376639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.376639 (E_RNA) where: Base-Base interactions energy: -293.015 where: short stacking energy: -124.335 Base-Backbone interact. energy: -1.101 local terms energy: -128.260741 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -35.555 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -193.647725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.647725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.647725 (E_RNA) where: Base-Base interactions energy: -98.992 where: short stacking energy: -53.821 Base-Backbone interact. energy: 1.179 local terms energy: -95.835178 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -240.812363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.812363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.812363 (E_RNA) where: Base-Base interactions energy: -134.313 where: short stacking energy: -64.701 Base-Backbone interact. energy: 1.291 local terms energy: -107.790437 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -226.964555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.964555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.964555 (E_RNA) where: Base-Base interactions energy: -136.671 where: short stacking energy: -54.148 Base-Backbone interact. energy: -0.213 local terms energy: -90.080856 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -564.196834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196834 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.026 local terms energy: -163.423331 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.962 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -565.142069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.142069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142069 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.001 local terms energy: -163.749951 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -567.886468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.886468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886468 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.239 local terms energy: -158.773294 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.719 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: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -541.671737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.671737 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.002 local terms energy: -150.947224 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -45.751 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: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -545.570333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.570333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.570333 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.001 local terms energy: -152.874943 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.866 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -528.096757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.096757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.096757 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.004 local terms energy: -143.442871 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -417.239061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.239061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.239061 (E_RNA) where: Base-Base interactions energy: -290.164 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.603 local terms energy: -126.472297 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -156.903973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.903973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.903973 (E_RNA) where: Base-Base interactions energy: -72.177 where: short stacking energy: -39.677 Base-Backbone interact. energy: -0.721 local terms energy: -84.006243 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -244.192675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.192675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.192675 (E_RNA) where: Base-Base interactions energy: -153.546 where: short stacking energy: -69.335 Base-Backbone interact. energy: 0.366 local terms energy: -91.013097 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -250.230687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.230687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.230687 (E_RNA) where: Base-Base interactions energy: -151.555 where: short stacking energy: -71.505 Base-Backbone interact. energy: -0.369 local terms energy: -98.305983 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -568.462630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.462630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462630 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.043 local terms energy: -161.988328 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -569.373964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.373964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.373964 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.003 local terms energy: -157.912249 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -52.223 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -559.918478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.918478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.918478 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.002 local terms energy: -160.017708 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -547.235525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235525 (E_RNA) where: Base-Base interactions energy: -394.451 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.001 local terms energy: -152.783655 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -543.034396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034396 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.003 local terms energy: -148.440022 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -521.186772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.186772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.186772 (E_RNA) where: Base-Base interactions energy: -376.122 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.024 local terms energy: -145.040515 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.394 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -441.253097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.253097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.253097 (E_RNA) where: Base-Base interactions energy: -319.529 where: short stacking energy: -113.009 Base-Backbone interact. energy: 0.020 local terms energy: -121.743552 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -270.748612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.748612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.748612 (E_RNA) where: Base-Base interactions energy: -162.079 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.409 local terms energy: -108.260547 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -143.954671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.954671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.954671 (E_RNA) where: Base-Base interactions energy: -63.364 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.393 local terms energy: -80.197114 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -3.536 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -251.802176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.802176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.802176 (E_RNA) where: Base-Base interactions energy: -152.007 where: short stacking energy: -69.569 Base-Backbone interact. energy: 0.808 local terms energy: -100.603687 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -10.060 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -566.020793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020793 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.005 local terms energy: -158.930351 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -556.404857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.404857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.404857 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.043 local terms energy: -158.117964 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -550.560138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560138 (E_RNA) where: Base-Base interactions energy: -389.013 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.016 local terms energy: -161.531107 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -542.550053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.550053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.550053 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.125 local terms energy: -147.793577 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.110 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -532.116983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.116983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116983 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.055 local terms energy: -145.767058 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.654 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -527.684417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.684417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.684417 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.003 local terms energy: -147.347330 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -435.186272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.186272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.186272 (E_RNA) where: Base-Base interactions energy: -307.670 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.824 local terms energy: -126.692255 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -31.256 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: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -262.985077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.985077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.985077 (E_RNA) where: Base-Base interactions energy: -155.631 where: short stacking energy: -75.753 Base-Backbone interact. energy: -0.237 local terms energy: -107.116380 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -281.451800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.451800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.451800 (E_RNA) where: Base-Base interactions energy: -185.457 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.409 local terms energy: -95.586197 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -118.901439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.901439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.901439 (E_RNA) where: Base-Base interactions energy: -31.736 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.597 local terms energy: -86.569050 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -573.550526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550526 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -157.698 Base-Backbone interact. energy: 0.028 local terms energy: -168.498408 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -557.694724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.694724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.694724 (E_RNA) where: Base-Base interactions energy: -397.869 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.052 local terms energy: -159.773826 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -543.272779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.272779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.272779 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.316 local terms energy: -151.183383 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -533.561051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.561051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.561051 (E_RNA) where: Base-Base interactions energy: -380.390 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.008 local terms energy: -153.163006 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.295 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: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -528.786823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.786823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.786823 (E_RNA) where: Base-Base interactions energy: -381.341 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.011 local terms energy: -147.435609 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -532.546121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.546121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.546121 (E_RNA) where: Base-Base interactions energy: -381.978 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.301 local terms energy: -150.394653 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -439.093235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.093235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.093235 (E_RNA) where: Base-Base interactions energy: -311.061 where: short stacking energy: -121.859 Base-Backbone interact. energy: 1.687 local terms energy: -129.719201 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -275.513296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.513296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.513296 (E_RNA) where: Base-Base interactions energy: -169.930 where: short stacking energy: -73.006 Base-Backbone interact. energy: 0.620 local terms energy: -106.203829 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -225.524244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.524244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.524244 (E_RNA) where: Base-Base interactions energy: -133.158 where: short stacking energy: -58.336 Base-Backbone interact. energy: 0.188 local terms energy: -92.553846 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -7.797 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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -143.389347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.389347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.389347 (E_RNA) where: Base-Base interactions energy: -50.862 where: short stacking energy: -41.749 Base-Backbone interact. energy: -1.530 local terms energy: -91.195240 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: 0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -572.181155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.181155 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.239 local terms energy: -173.391646 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -52.352 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -561.832774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.832774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.832774 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.010 local terms energy: -170.006954 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.595 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: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -551.017407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.017407 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.012 local terms energy: -155.710033 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -25.556 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -539.038858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.038858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.038858 (E_RNA) where: Base-Base interactions energy: -393.392 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.018 local terms energy: -146.562998 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -545.752387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.752387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.752387 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.575 local terms energy: -151.407720 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -516.149775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.149775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.149775 (E_RNA) where: Base-Base interactions energy: -373.107 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.005 local terms energy: -143.037278 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -23.032 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -436.409472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.409472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.409472 (E_RNA) where: Base-Base interactions energy: -312.001 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.486 local terms energy: -123.922355 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -257.457474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.457474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.457474 (E_RNA) where: Base-Base interactions energy: -164.530 where: short stacking energy: -73.291 Base-Backbone interact. energy: 0.148 local terms energy: -93.075247 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -251.303676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.303676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.303676 (E_RNA) where: Base-Base interactions energy: -158.054 where: short stacking energy: -67.742 Base-Backbone interact. energy: 0.256 local terms energy: -93.505472 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -6.772 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -118.894715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.894715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.894715 (E_RNA) where: Base-Base interactions energy: -54.639 where: short stacking energy: -36.170 Base-Backbone interact. energy: 3.108 local terms energy: -67.474901 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: 7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -567.475822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.475822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.475822 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.000 local terms energy: -159.509995 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -558.638528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.638528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638528 (E_RNA) where: Base-Base interactions energy: -400.047 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.012 local terms energy: -158.578756 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.279 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -553.870207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.870207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.870207 (E_RNA) where: Base-Base interactions energy: -396.688 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.002 local terms energy: -157.180167 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.664 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -547.206176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.206176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.206176 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.575 local terms energy: -164.161867 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -50.921 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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -539.725697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.725697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725697 (E_RNA) where: Base-Base interactions energy: -393.838 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.006 local terms energy: -145.881730 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -510.876367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.876367 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.295 local terms energy: -141.799127 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -44.044 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: 311 Temperature: 1.200000 Total energy: -425.417860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.417860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.417860 (E_RNA) where: Base-Base interactions energy: -305.088 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.637 local terms energy: -119.693178 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -30.025 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: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -251.972685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.972685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.972685 (E_RNA) where: Base-Base interactions energy: -155.422 where: short stacking energy: -89.511 Base-Backbone interact. energy: -0.521 local terms energy: -96.029413 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -13.364 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: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -249.007254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.007254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.007254 (E_RNA) where: Base-Base interactions energy: -151.296 where: short stacking energy: -75.164 Base-Backbone interact. energy: -0.039 local terms energy: -97.671884 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -11.412 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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -133.272037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.272037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.272037 (E_RNA) where: Base-Base interactions energy: -41.136 where: short stacking energy: -35.040 Base-Backbone interact. energy: -0.785 local terms energy: -91.351180 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -7.274 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: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -572.159716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.159716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159716 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.002 local terms energy: -163.586976 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -558.006575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006575 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.007 local terms energy: -159.059848 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -562.368034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.368034 (E_RNA) where: Base-Base interactions energy: -399.231 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.242 local terms energy: -162.895353 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -552.876194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.876194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876194 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.122 local terms energy: -156.574664 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.459 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: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -538.658349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.658349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658349 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.283 local terms energy: -147.552628 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -517.296693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.296693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.296693 (E_RNA) where: Base-Base interactions energy: -373.323 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.271 local terms energy: -143.702502 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -429.919560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.919560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.919560 (E_RNA) where: Base-Base interactions energy: -318.172 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.106 local terms energy: -111.641139 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -19.198 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -240.294212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.294212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.294212 (E_RNA) where: Base-Base interactions energy: -135.203 where: short stacking energy: -57.131 Base-Backbone interact. energy: -0.159 local terms energy: -104.932212 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -8.726 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: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -233.366901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.366901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.366901 (E_RNA) where: Base-Base interactions energy: -135.158 where: short stacking energy: -61.507 Base-Backbone interact. energy: -1.075 local terms energy: -97.134048 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -5.331 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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -136.322436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.322436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.322436 (E_RNA) where: Base-Base interactions energy: -45.152 where: short stacking energy: -39.417 Base-Backbone interact. energy: -1.145 local terms energy: -90.025134 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -20.639 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -572.820321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.820321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.820321 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.000 local terms energy: -163.800913 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -558.921879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.921879 (E_RNA) where: Base-Base interactions energy: -398.025 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.001 local terms energy: -160.896537 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -51.479 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -540.881710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.881710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.881710 (E_RNA) where: Base-Base interactions energy: -382.186 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.001 local terms energy: -158.693808 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -556.692530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.692530 (E_RNA) where: Base-Base interactions energy: -394.412 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.634 local terms energy: -161.647204 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -540.624151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.624151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.624151 (E_RNA) where: Base-Base interactions energy: -392.017 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.024 local terms energy: -148.582540 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -458.108102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.108102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.108102 (E_RNA) where: Base-Base interactions energy: -328.182 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.442 local terms energy: -129.484487 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -502.233382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.233382 (E_RNA) where: Base-Base interactions energy: -363.518 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.350 local terms energy: -138.365227 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -261.643244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.643244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.643244 (E_RNA) where: Base-Base interactions energy: -151.616 where: short stacking energy: -72.262 Base-Backbone interact. energy: -0.137 local terms energy: -109.890586 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -223.805301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.805301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.805301 (E_RNA) where: Base-Base interactions energy: -146.985 where: short stacking energy: -66.819 Base-Backbone interact. energy: -0.453 local terms energy: -76.367401 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -121.174137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.174137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.174137 (E_RNA) where: Base-Base interactions energy: -41.984 where: short stacking energy: -27.958 Base-Backbone interact. energy: 0.627 local terms energy: -79.817704 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -5.244 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: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -561.924835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.924835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.924835 (E_RNA) where: Base-Base interactions energy: -398.695 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.002 local terms energy: -163.227616 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.501 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -559.476654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.476654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.476654 (E_RNA) where: Base-Base interactions energy: -407.478 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.011 local terms energy: -151.988213 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -17.860 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -548.351227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.351227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.351227 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.730 local terms energy: -160.464854 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.799 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -549.025846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.025846 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.001 local terms energy: -159.318030 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -537.308359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.308359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.308359 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.013 local terms energy: -159.246297 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.013 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: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -453.075579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.075579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.075579 (E_RNA) where: Base-Base interactions energy: -323.643 where: short stacking energy: -111.900 Base-Backbone interact. energy: -0.237 local terms energy: -129.195699 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -516.092122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.092122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.092122 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.001 local terms energy: -141.855372 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.416 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -316.907018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.907018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.907018 (E_RNA) where: Base-Base interactions energy: -206.104 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.177 local terms energy: -110.626038 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -217.793185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.793185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.793185 (E_RNA) where: Base-Base interactions energy: -133.184 where: short stacking energy: -58.493 Base-Backbone interact. energy: -0.513 local terms energy: -84.095670 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -1.297 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -135.117030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.117030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.117030 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -21.104 Base-Backbone interact. energy: -1.232 local terms energy: -80.467088 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: 0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -568.903093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.903093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.903093 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.041 local terms energy: -162.519523 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.340 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: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -563.787443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787443 (E_RNA) where: Base-Base interactions energy: -407.046 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.284 local terms energy: -156.457945 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -544.758040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.758040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758040 (E_RNA) where: Base-Base interactions energy: -391.551 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.004 local terms energy: -153.406600 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -543.725211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.725211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.725211 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.028 local terms energy: -147.848081 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -534.848455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.848455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848455 (E_RNA) where: Base-Base interactions energy: -377.236 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.005 local terms energy: -157.704432 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -526.473010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.473010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.473010 (E_RNA) where: Base-Base interactions energy: -381.394 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.003 local terms energy: -145.075911 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -18.676 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: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -449.603130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.603130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.603130 (E_RNA) where: Base-Base interactions energy: -330.834 where: short stacking energy: -127.198 Base-Backbone interact. energy: -0.814 local terms energy: -117.955056 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -16.118 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: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -325.869440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.869440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.869440 (E_RNA) where: Base-Base interactions energy: -210.987 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.176 local terms energy: -116.278424 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -209.072112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.072112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.072112 (E_RNA) where: Base-Base interactions energy: -121.197 where: short stacking energy: -60.885 Base-Backbone interact. energy: -0.525 local terms energy: -87.349856 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -134.239290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.239290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.239290 (E_RNA) where: Base-Base interactions energy: -62.133 where: short stacking energy: -33.931 Base-Backbone interact. energy: -0.382 local terms energy: -71.723884 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -577.668179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668179 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.002 local terms energy: -168.713995 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -569.710710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.710710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710710 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.296 local terms energy: -165.609208 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -51.152 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -560.871556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871556 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.001 local terms energy: -154.692282 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -541.776523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776523 (E_RNA) where: Base-Base interactions energy: -396.399 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.003 local terms energy: -145.374926 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -47.643 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -530.815676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.815676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.815676 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.578 local terms energy: -154.858536 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -521.230228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.230228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.230228 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.001 local terms energy: -138.920863 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -46.483 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -441.729828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.729828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.729828 (E_RNA) where: Base-Base interactions energy: -314.311 where: short stacking energy: -128.316 Base-Backbone interact. energy: -2.298 local terms energy: -125.120054 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -28.761 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -322.957404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.957404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.957404 (E_RNA) where: Base-Base interactions energy: -219.254 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.838 local terms energy: -102.865147 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -220.512016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.512016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.512016 (E_RNA) where: Base-Base interactions energy: -126.310 where: short stacking energy: -57.608 Base-Backbone interact. energy: -0.038 local terms energy: -94.164391 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -4.341 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -130.383148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.383148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.383148 (E_RNA) where: Base-Base interactions energy: -37.478 where: short stacking energy: -32.972 Base-Backbone interact. energy: -0.433 local terms energy: -92.472399 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -15.401 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -573.227445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.227445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.227445 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.240 local terms energy: -167.320585 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -25.839 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: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -575.212463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.212463 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -167.880759 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -53.361 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -561.906675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.906675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.906675 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.004 local terms energy: -159.967023 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -545.685525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685525 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.010 local terms energy: -156.080882 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -48.636 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: 317 Temperature: 1.100000 Total energy: -548.962246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.962246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962246 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.233 local terms energy: -161.733834 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -26.454 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: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -529.032209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.032209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.032209 (E_RNA) where: Base-Base interactions energy: -384.536 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.003 local terms energy: -144.533778 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -445.104405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.104405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.104405 (E_RNA) where: Base-Base interactions energy: -319.530 where: short stacking energy: -119.578 Base-Backbone interact. energy: -0.123 local terms energy: -125.451165 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -334.117281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.117281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.117281 (E_RNA) where: Base-Base interactions energy: -212.290 where: short stacking energy: -79.742 Base-Backbone interact. energy: -0.047 local terms energy: -121.780308 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -18.194 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -235.288266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.288266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.288266 (E_RNA) where: Base-Base interactions energy: -128.855 where: short stacking energy: -61.395 Base-Backbone interact. energy: -0.651 local terms energy: -105.782288 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -120.007012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.007012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.007012 (E_RNA) where: Base-Base interactions energy: -33.473 where: short stacking energy: -22.878 Base-Backbone interact. energy: 0.583 local terms energy: -87.116622 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -0.397 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -571.014352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.014352 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.045 local terms energy: -168.193237 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -568.013635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013635 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.084 local terms energy: -166.207983 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -25.091 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: 3.589 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -535.663512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.663512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.663512 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.284 local terms energy: -151.138149 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -557.075192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075192 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.068 local terms energy: -157.772934 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -541.307879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.307879 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.000 local terms energy: -157.019672 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -527.612896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.612896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.612896 (E_RNA) where: Base-Base interactions energy: -389.372 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.003 local terms energy: -138.238464 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -452.464321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.464321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.464321 (E_RNA) where: Base-Base interactions energy: -312.801 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.123 local terms energy: -139.540203 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -360.771206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.771206 (E_RNA) where: Base-Base interactions energy: -260.894 where: short stacking energy: -104.241 Base-Backbone interact. energy: -0.483 local terms energy: -99.393827 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -224.387669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.387669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.387669 (E_RNA) where: Base-Base interactions energy: -136.222 where: short stacking energy: -48.867 Base-Backbone interact. energy: -0.505 local terms energy: -87.659919 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: 1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -151.247026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.247026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.247026 (E_RNA) where: Base-Base interactions energy: -68.081 where: short stacking energy: -46.595 Base-Backbone interact. energy: 0.738 local terms energy: -88.306559 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -563.673158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.673158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.673158 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.000 local terms energy: -164.922025 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -564.421615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421615 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.003 local terms energy: -161.210251 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -23.230 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: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -558.884342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884342 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.008 local terms energy: -161.731031 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -541.604213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.604213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.604213 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.003 local terms energy: -148.415326 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -536.294734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.294734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294734 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.001 local terms energy: -154.286468 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.285 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: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -531.826913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.826913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.826913 (E_RNA) where: Base-Base interactions energy: -398.648 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.198 local terms energy: -132.981342 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -440.503064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.503064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.503064 (E_RNA) where: Base-Base interactions energy: -306.659 where: short stacking energy: -119.511 Base-Backbone interact. energy: 0.513 local terms energy: -134.356661 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -35.702 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: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -366.188251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.188251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.188251 (E_RNA) where: Base-Base interactions energy: -265.636 where: short stacking energy: -95.178 Base-Backbone interact. energy: -0.339 local terms energy: -100.213649 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -258.076528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.076528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.076528 (E_RNA) where: Base-Base interactions energy: -155.641 where: short stacking energy: -68.677 Base-Backbone interact. energy: -1.220 local terms energy: -101.215852 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -17.962 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -122.178775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.178775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.178775 (E_RNA) where: Base-Base interactions energy: -33.323 where: short stacking energy: -30.712 Base-Backbone interact. energy: -1.353 local terms energy: -87.502593 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: 6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -561.821124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.821124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.821124 (E_RNA) where: Base-Base interactions energy: -408.373 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.002 local terms energy: -153.446371 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -553.776844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.776844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776844 (E_RNA) where: Base-Base interactions energy: -403.466 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.156 local terms energy: -150.154712 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -47.709 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: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -549.220658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.220658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.220658 (E_RNA) where: Base-Base interactions energy: -395.419 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.122 local terms energy: -153.679810 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.751 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -549.469320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469320 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.023 local terms energy: -151.212818 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -540.946617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.946617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946617 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.003 local terms energy: -157.690149 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -528.167324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.167324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167324 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.043 local terms energy: -127.161848 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.045 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: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -465.931868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.931868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.931868 (E_RNA) where: Base-Base interactions energy: -346.030 where: short stacking energy: -136.494 Base-Backbone interact. energy: 4.234 local terms energy: -124.135222 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -32.399 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -356.176810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.176810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.176810 (E_RNA) where: Base-Base interactions energy: -251.780 where: short stacking energy: -103.624 Base-Backbone interact. energy: 0.578 local terms energy: -104.974952 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -20.898 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -261.901466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.901466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.901466 (E_RNA) where: Base-Base interactions energy: -154.630 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.343 local terms energy: -106.928512 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -131.173060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.173060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.173060 (E_RNA) where: Base-Base interactions energy: -52.319 where: short stacking energy: -45.631 Base-Backbone interact. energy: 0.646 local terms energy: -79.499890 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -568.843339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.843339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843339 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.012 local terms energy: -167.825115 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -48.558 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -573.634024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.634024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634024 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.332 local terms energy: -164.386481 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -555.266887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.266887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.266887 (E_RNA) where: Base-Base interactions energy: -398.875 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.093 local terms energy: -156.298298 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -546.061695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.061695 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.052 local terms energy: -160.025402 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -534.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.494065 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.294 local terms energy: -151.547059 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -522.524909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.524909 (E_RNA) where: Base-Base interactions energy: -385.285 where: short stacking energy: -146.603 Base-Backbone interact. energy: 0.107 local terms energy: -137.390946 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.475 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: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -429.142254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.142254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.142254 (E_RNA) where: Base-Base interactions energy: -300.393 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.746 local terms energy: -128.003059 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -30.681 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -347.383572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.383572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.383572 (E_RNA) where: Base-Base interactions energy: -230.832 where: short stacking energy: -92.942 Base-Backbone interact. energy: 0.501 local terms energy: -117.051696 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -246.180369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.180369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.180369 (E_RNA) where: Base-Base interactions energy: -158.841 where: short stacking energy: -78.349 Base-Backbone interact. energy: 1.458 local terms energy: -88.798098 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -123.607374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.607374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.607374 (E_RNA) where: Base-Base interactions energy: -52.199 where: short stacking energy: -37.107 Base-Backbone interact. energy: -1.099 local terms energy: -70.309424 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: 2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -571.514519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.514519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.514519 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.001 local terms energy: -158.961865 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -562.410655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.410655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.410655 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.027 local terms energy: -162.313317 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -560.397914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.397914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.397914 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.000 local terms energy: -166.590877 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.142 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: 322 Temperature: 1.050000 Total energy: -552.201649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.201649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.201649 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.011 local terms energy: -159.766215 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -23.850 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -551.233049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.233049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233049 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.001 local terms energy: -153.186403 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -530.740934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.740934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.740934 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.020 local terms energy: -149.414083 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -414.284217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.284217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.284217 (E_RNA) where: Base-Base interactions energy: -301.746 where: short stacking energy: -120.486 Base-Backbone interact. energy: -1.106 local terms energy: -111.432323 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -357.983532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.983532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.983532 (E_RNA) where: Base-Base interactions energy: -247.570 where: short stacking energy: -102.357 Base-Backbone interact. energy: 4.015 local terms energy: -114.428303 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -22.886 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -233.847741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.847741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.847741 (E_RNA) where: Base-Base interactions energy: -135.988 where: short stacking energy: -59.073 Base-Backbone interact. energy: 0.706 local terms energy: -98.565313 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -3.991 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: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -132.787403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.787403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.787403 (E_RNA) where: Base-Base interactions energy: -59.054 where: short stacking energy: -35.538 Base-Backbone interact. energy: -1.447 local terms energy: -72.286314 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: 10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -572.719888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.719888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.719888 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.002 local terms energy: -163.560718 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -48.257 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -558.916387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.916387 (E_RNA) where: Base-Base interactions energy: -399.413 where: short stacking energy: -153.572 Base-Backbone interact. energy: 0.432 local terms energy: -159.934970 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -565.816658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.816658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816658 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.000 local terms energy: -157.657879 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.594 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -557.399932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.399932 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.414 local terms energy: -155.755755 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -537.400005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.400005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.400005 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.011 local terms energy: -152.384111 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -533.509197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.509197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.509197 (E_RNA) where: Base-Base interactions energy: -382.724 where: short stacking energy: -146.553 Base-Backbone interact. energy: -0.019 local terms energy: -150.766201 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.270 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -423.929394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.929394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.929394 (E_RNA) where: Base-Base interactions energy: -299.289 where: short stacking energy: -113.001 Base-Backbone interact. energy: 2.102 local terms energy: -126.743107 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -25.617 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -348.247652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.247652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.247652 (E_RNA) where: Base-Base interactions energy: -230.606 where: short stacking energy: -89.739 Base-Backbone interact. energy: -1.009 local terms energy: -116.632576 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -27.126 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: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -251.888348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.888348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.888348 (E_RNA) where: Base-Base interactions energy: -160.719 where: short stacking energy: -68.285 Base-Backbone interact. energy: 1.283 local terms energy: -92.452340 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -6.888 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -131.056164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.056164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.056164 (E_RNA) where: Base-Base interactions energy: -46.340 where: short stacking energy: -28.578 Base-Backbone interact. energy: -1.141 local terms energy: -83.575664 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -15.546 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: 324 Temperature: 0.900000 Total energy: -565.059418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059418 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.002 local terms energy: -157.381127 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.932 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: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -558.762467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.762467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762467 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.123 local terms energy: -163.002065 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -559.730501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.730501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.730501 (E_RNA) where: Base-Base interactions energy: -403.441 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.025 local terms energy: -156.265086 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -51.760 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -547.871859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871859 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.000 local terms energy: -160.145241 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -536.361939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.361939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.361939 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.001 local terms energy: -147.342784 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -517.190535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.190535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.190535 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.241 local terms energy: -144.026449 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -417.606308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.606308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.606308 (E_RNA) where: Base-Base interactions energy: -308.260 where: short stacking energy: -104.238 Base-Backbone interact. energy: 2.250 local terms energy: -111.595860 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -337.658713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.658713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.658713 (E_RNA) where: Base-Base interactions energy: -226.086 where: short stacking energy: -93.512 Base-Backbone interact. energy: -0.158 local terms energy: -111.414216 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -255.883933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.883933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.883933 (E_RNA) where: Base-Base interactions energy: -158.485 where: short stacking energy: -57.809 Base-Backbone interact. energy: -0.260 local terms energy: -97.138954 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -143.913893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.913893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.913893 (E_RNA) where: Base-Base interactions energy: -50.812 where: short stacking energy: -46.459 Base-Backbone interact. energy: -0.441 local terms energy: -93.013818 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: 6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -569.388132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.388132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388132 (E_RNA) where: Base-Base interactions energy: -396.346 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.004 local terms energy: -173.038139 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -560.892028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.892028 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.124 local terms energy: -159.391074 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -560.817492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.817492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.817492 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.216 local terms energy: -162.713537 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -553.366487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.366487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.366487 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.090 local terms energy: -163.781934 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.405 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -522.661422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.661422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.661422 (E_RNA) where: Base-Base interactions energy: -378.767 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.007 local terms energy: -143.887826 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -512.380288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.380288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.380288 (E_RNA) where: Base-Base interactions energy: -373.440 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.006 local terms energy: -141.011267 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -428.757948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.757948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.757948 (E_RNA) where: Base-Base interactions energy: -308.935 where: short stacking energy: -110.874 Base-Backbone interact. energy: 3.099 local terms energy: -122.921908 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -304.527800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.527800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.527800 (E_RNA) where: Base-Base interactions energy: -205.912 where: short stacking energy: -79.938 Base-Backbone interact. energy: -0.173 local terms energy: -99.988750 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -254.921714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.921714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921714 (E_RNA) where: Base-Base interactions energy: -157.820 where: short stacking energy: -72.717 Base-Backbone interact. energy: 0.822 local terms energy: -97.923543 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -128.779568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.779568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.779568 (E_RNA) where: Base-Base interactions energy: -55.966 where: short stacking energy: -30.410 Base-Backbone interact. energy: -0.238 local terms energy: -72.575092 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: 3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -568.814522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.814522 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.123 local terms energy: -166.801053 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -562.486679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.486679 (E_RNA) where: Base-Base interactions energy: -404.531 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.001 local terms energy: -157.954315 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -551.895105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.895105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895105 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.006 local terms energy: -160.754811 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -556.366098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.366098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.366098 (E_RNA) where: Base-Base interactions energy: -397.476 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.004 local terms energy: -159.628664 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -530.196877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.196877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.196877 (E_RNA) where: Base-Base interactions energy: -382.767 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.004 local terms energy: -147.426049 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -509.211805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.211805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.211805 (E_RNA) where: Base-Base interactions energy: -374.872 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.002 local terms energy: -134.337668 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -42.929 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -409.640452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.640452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.640452 (E_RNA) where: Base-Base interactions energy: -290.300 where: short stacking energy: -110.688 Base-Backbone interact. energy: 3.045 local terms energy: -122.385513 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -278.897625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.897625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.897625 (E_RNA) where: Base-Base interactions energy: -170.379 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.695 local terms energy: -107.823560 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -281.189664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.189664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.189664 (E_RNA) where: Base-Base interactions energy: -182.556 where: short stacking energy: -80.821 Base-Backbone interact. energy: -0.645 local terms energy: -97.988934 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -130.399949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.399949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.399949 (E_RNA) where: Base-Base interactions energy: -56.136 where: short stacking energy: -36.003 Base-Backbone interact. energy: -0.635 local terms energy: -73.629419 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: 4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -562.050458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.050458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.050458 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.122 local terms energy: -164.011106 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -560.642704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642704 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.003 local terms energy: -161.315753 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -549.864078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.864078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.864078 (E_RNA) where: Base-Base interactions energy: -388.425 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.012 local terms energy: -161.427591 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -537.586329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.586329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.586329 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.022 local terms energy: -154.712400 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -19.970 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: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -534.529900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.529900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.529900 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.284 local terms energy: -152.837976 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -534.424597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.424597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.424597 (E_RNA) where: Base-Base interactions energy: -388.920 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.000 local terms energy: -145.504294 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -431.135992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.135992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.135992 (E_RNA) where: Base-Base interactions energy: -308.825 where: short stacking energy: -122.371 Base-Backbone interact. energy: -0.123 local terms energy: -122.187556 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -292.545681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.545681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.545681 (E_RNA) where: Base-Base interactions energy: -202.426 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.928 local terms energy: -89.191692 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -257.216784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.216784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.216784 (E_RNA) where: Base-Base interactions energy: -160.749 where: short stacking energy: -76.909 Base-Backbone interact. energy: -1.535 local terms energy: -94.933314 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -10.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -122.732324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.732324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.732324 (E_RNA) where: Base-Base interactions energy: -45.241 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.147 local terms energy: -78.528058 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -568.693692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.693692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693692 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.001 local terms energy: -161.142743 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -562.058893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.058893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058893 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.002 local terms energy: -163.001770 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -545.403808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.403808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.403808 (E_RNA) where: Base-Base interactions energy: -390.558 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.630 local terms energy: -157.185651 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -542.486449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.486449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.486449 (E_RNA) where: Base-Base interactions energy: -389.823 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.001 local terms energy: -152.662031 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -20.969 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -542.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505430 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.009 local terms energy: -147.037483 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.856 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: 328 Temperature: 1.150000 Total energy: -536.854550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.854550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.854550 (E_RNA) where: Base-Base interactions energy: -387.026 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.065 local terms energy: -149.763757 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -423.139503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.139503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.139503 (E_RNA) where: Base-Base interactions energy: -308.718 where: short stacking energy: -116.037 Base-Backbone interact. energy: 1.225 local terms energy: -115.646455 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -265.956674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.956674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.956674 (E_RNA) where: Base-Base interactions energy: -158.814 where: short stacking energy: -65.331 Base-Backbone interact. energy: -0.835 local terms energy: -106.307506 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -225.933251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.933251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.933251 (E_RNA) where: Base-Base interactions energy: -140.368 where: short stacking energy: -64.203 Base-Backbone interact. energy: -0.114 local terms energy: -86.609358 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -152.292345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.292345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.292345 (E_RNA) where: Base-Base interactions energy: -71.119 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.648 local terms energy: -80.526269 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -573.317196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.317196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317196 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.001 local terms energy: -158.119885 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -560.411974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411974 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.005 local terms energy: -160.220616 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -564.442201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.442201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.442201 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.001 local terms energy: -146.391487 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.706 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -544.030206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.030206 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.011 local terms energy: -152.118598 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -21.045 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: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -537.219696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.219696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.219696 (E_RNA) where: Base-Base interactions energy: -386.891 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.044 local terms energy: -150.285061 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.431 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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -542.173776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.173776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.173776 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.003 local terms energy: -151.833680 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -414.624363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.624363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.624363 (E_RNA) where: Base-Base interactions energy: -311.704 where: short stacking energy: -101.723 Base-Backbone interact. energy: 3.865 local terms energy: -106.785113 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -261.247132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.247132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.247132 (E_RNA) where: Base-Base interactions energy: -161.732 where: short stacking energy: -72.674 Base-Backbone interact. energy: -0.585 local terms energy: -98.930904 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -10.094 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -258.746014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.746014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.746014 (E_RNA) where: Base-Base interactions energy: -160.481 where: short stacking energy: -67.447 Base-Backbone interact. energy: -0.449 local terms energy: -99.154133 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -12.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -181.378920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.378920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.378920 (E_RNA) where: Base-Base interactions energy: -102.029 where: short stacking energy: -38.697 Base-Backbone interact. energy: -0.384 local terms energy: -78.965345 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -567.289492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.289492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289492 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.002 local terms energy: -164.635172 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -561.128382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.128382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128382 (E_RNA) where: Base-Base interactions energy: -395.056 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.002 local terms energy: -166.069873 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -558.378071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.378071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378071 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.001 local terms energy: -156.001408 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -536.806039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.806039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806039 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.055 local terms energy: -159.272516 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.386 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: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -543.565383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.565383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.565383 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.166 local terms energy: -154.129403 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.034 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: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -527.380619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.380619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.380619 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.008 local terms energy: -145.291016 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -45.143 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: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -409.717036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.717036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.717036 (E_RNA) where: Base-Base interactions energy: -289.454 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.491 local terms energy: -119.771193 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -266.473964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.473964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.473964 (E_RNA) where: Base-Base interactions energy: -166.386 where: short stacking energy: -73.958 Base-Backbone interact. energy: -0.503 local terms energy: -99.585440 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -246.853130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.853130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.853130 (E_RNA) where: Base-Base interactions energy: -147.811 where: short stacking energy: -65.681 Base-Backbone interact. energy: -0.317 local terms energy: -98.976387 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -183.134512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.134512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.134512 (E_RNA) where: Base-Base interactions energy: -107.253 where: short stacking energy: -41.914 Base-Backbone interact. energy: 3.481 local terms energy: -79.361649 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -1.359 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: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -552.830792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830792 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.028 local terms energy: -150.296406 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -559.233125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233125 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.028 local terms energy: -164.924605 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -562.275873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.275873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.275873 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.000 local terms energy: -161.995983 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -546.696962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.696962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.696962 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.000 local terms energy: -153.164375 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -521.113707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.113707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.113707 (E_RNA) where: Base-Base interactions energy: -380.769 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.282 local terms energy: -140.216035 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -534.451904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.451904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.451904 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.007 local terms energy: -153.809409 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.135 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -406.710616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.710616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.710616 (E_RNA) where: Base-Base interactions energy: -297.492 where: short stacking energy: -111.052 Base-Backbone interact. energy: 4.321 local terms energy: -113.538850 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -278.554406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.554406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.554406 (E_RNA) where: Base-Base interactions energy: -168.901 where: short stacking energy: -80.563 Base-Backbone interact. energy: -0.101 local terms energy: -109.572971 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -252.612572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.612572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.612572 (E_RNA) where: Base-Base interactions energy: -161.982 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.619 local terms energy: -90.012324 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -14.251 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -183.987252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.987252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.987252 (E_RNA) where: Base-Base interactions energy: -83.146 where: short stacking energy: -41.691 Base-Backbone interact. energy: 0.176 local terms energy: -101.017005 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -561.634527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.634527 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.011 local terms energy: -155.799463 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -556.201186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201186 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.187 local terms energy: -159.294713 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -560.909786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.909786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.909786 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.002 local terms energy: -159.378499 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -48.694 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -542.155568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.155568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.155568 (E_RNA) where: Base-Base interactions energy: -390.748 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.002 local terms energy: -151.503531 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.509 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: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -533.804300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.804300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.804300 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -151.612 Base-Backbone interact. energy: 0.904 local terms energy: -151.790211 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -526.888234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.888234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.888234 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.019 local terms energy: -137.744429 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -405.568505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.568505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.568505 (E_RNA) where: Base-Base interactions energy: -288.170 where: short stacking energy: -108.158 Base-Backbone interact. energy: 0.985 local terms energy: -118.383182 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -278.248138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.248138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.248138 (E_RNA) where: Base-Base interactions energy: -185.897 where: short stacking energy: -77.131 Base-Backbone interact. energy: -1.330 local terms energy: -91.020508 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -266.570133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.570133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.570133 (E_RNA) where: Base-Base interactions energy: -155.256 where: short stacking energy: -85.049 Base-Backbone interact. energy: -2.361 local terms energy: -108.952362 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -126.117380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.117380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.117380 (E_RNA) where: Base-Base interactions energy: -55.753 where: short stacking energy: -34.919 Base-Backbone interact. energy: -0.231 local terms energy: -70.133236 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: 2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -565.131484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.131484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.131484 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.001 local terms energy: -160.208052 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -564.346663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346663 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.264 local terms energy: -162.700999 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -533.834888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.834888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.834888 (E_RNA) where: Base-Base interactions energy: -385.771 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.010 local terms energy: -148.053969 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -20.526 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: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -552.656741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.656741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656741 (E_RNA) where: Base-Base interactions energy: -391.985 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.010 local terms energy: -160.660946 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -527.322369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.322369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.322369 (E_RNA) where: Base-Base interactions energy: -384.068 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.195 local terms energy: -143.180688 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -525.580367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.580367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.580367 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.001 local terms energy: -145.693031 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.249 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -395.459735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.459735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.459735 (E_RNA) where: Base-Base interactions energy: -286.519 where: short stacking energy: -112.593 Base-Backbone interact. energy: 2.101 local terms energy: -111.213105 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -271.229239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.229239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.229239 (E_RNA) where: Base-Base interactions energy: -165.352 where: short stacking energy: -77.616 Base-Backbone interact. energy: -0.183 local terms energy: -107.221713 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -318.595565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.595565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.595565 (E_RNA) where: Base-Base interactions energy: -220.946 where: short stacking energy: -79.559 Base-Backbone interact. energy: -0.228 local terms energy: -97.421650 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -13.722 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -126.550820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.550820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.550820 (E_RNA) where: Base-Base interactions energy: -47.292 where: short stacking energy: -30.852 Base-Backbone interact. energy: -0.422 local terms energy: -78.837006 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: 11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -556.128000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.128000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.128000 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.002 local terms energy: -154.317923 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -557.067813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067813 (E_RNA) where: Base-Base interactions energy: -389.584 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.253 local terms energy: -167.230541 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -25.425 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -546.392912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.392912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.392912 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -158.681 Base-Backbone interact. energy: 0.030 local terms energy: -154.490918 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.165 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: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -533.949628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.949628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949628 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.181 local terms energy: -149.908497 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -18.663 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: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -540.947447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.947447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.947447 (E_RNA) where: Base-Base interactions energy: -392.089 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.123 local terms energy: -148.982034 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -518.086765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.086765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.086765 (E_RNA) where: Base-Base interactions energy: -371.165 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.013 local terms energy: -147.676923 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -297.820361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.820361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.820361 (E_RNA) where: Base-Base interactions energy: -189.456 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.587 local terms energy: -107.816027 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -410.874673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.874673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.874673 (E_RNA) where: Base-Base interactions energy: -296.424 where: short stacking energy: -111.996 Base-Backbone interact. energy: -0.830 local terms energy: -113.621037 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -302.584762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.584762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.584762 (E_RNA) where: Base-Base interactions energy: -210.317 where: short stacking energy: -86.806 Base-Backbone interact. energy: 0.637 local terms energy: -92.904317 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -21.278 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -127.670076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.670076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.670076 (E_RNA) where: Base-Base interactions energy: -52.615 where: short stacking energy: -23.497 Base-Backbone interact. energy: -0.868 local terms energy: -74.443500 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: 3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -565.384477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384477 (E_RNA) where: Base-Base interactions energy: -404.848 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.027 local terms energy: -160.509707 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -563.566775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566775 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.004 local terms energy: -157.058069 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -546.348315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.348315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348315 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.255 local terms energy: -155.296541 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -25.984 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -543.679643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.679643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.679643 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.004 local terms energy: -152.804731 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -528.730507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.730507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.730507 (E_RNA) where: Base-Base interactions energy: -380.275 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.006 local terms energy: -148.450077 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -532.068564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.068564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.068564 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.010 local terms energy: -147.148799 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -310.868356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.868356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.868356 (E_RNA) where: Base-Base interactions energy: -191.462 where: short stacking energy: -87.123 Base-Backbone interact. energy: -0.260 local terms energy: -119.145957 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -392.022628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.022628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.022628 (E_RNA) where: Base-Base interactions energy: -281.970 where: short stacking energy: -96.949 Base-Backbone interact. energy: 1.467 local terms energy: -111.520477 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -264.111942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.111942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.111942 (E_RNA) where: Base-Base interactions energy: -178.591 where: short stacking energy: -71.537 Base-Backbone interact. energy: 0.013 local terms energy: -85.534100 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -8.140 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: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -134.626188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.626188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.626188 (E_RNA) where: Base-Base interactions energy: -57.698 where: short stacking energy: -33.410 Base-Backbone interact. energy: 5.060 local terms energy: -81.988084 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: 6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -577.987652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.987652 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.006 local terms energy: -158.393638 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -565.902466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902466 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.002 local terms energy: -164.914040 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -540.345500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345500 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.002 local terms energy: -146.536651 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.674 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: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -539.830961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.830961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830961 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.613 local terms energy: -150.353819 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -538.478422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.478422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.478422 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.354 local terms energy: -155.573703 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -518.112802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.112802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.112802 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -145.549 Base-Backbone interact. energy: -0.021 local terms energy: -146.910370 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -378.606048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.606048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.606048 (E_RNA) where: Base-Base interactions energy: -263.258 where: short stacking energy: -95.929 Base-Backbone interact. energy: 0.741 local terms energy: -116.088494 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -270.482702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.482702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.482702 (E_RNA) where: Base-Base interactions energy: -174.771 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.056 local terms energy: -95.656089 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -241.810432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.810432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.810432 (E_RNA) where: Base-Base interactions energy: -147.503 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.555 local terms energy: -93.752729 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -6.606 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: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -129.025986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.025986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.025986 (E_RNA) where: Base-Base interactions energy: -60.852 where: short stacking energy: -42.703 Base-Backbone interact. energy: 1.909 local terms energy: -70.082401 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -566.757831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757831 (E_RNA) where: Base-Base interactions energy: -405.911 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.134 local terms energy: -160.712847 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -26.430 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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -552.463024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.463024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463024 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.001 local terms energy: -147.794563 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -557.976604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.976604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.976604 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.004 local terms energy: -151.980290 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.642 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -535.186614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.186614 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.005 local terms energy: -150.671595 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -542.103250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.103250 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.001 local terms energy: -147.410611 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -494.516348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.516348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.516348 (E_RNA) where: Base-Base interactions energy: -353.962 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.057 local terms energy: -140.497116 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -397.402745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.402745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.402745 (E_RNA) where: Base-Base interactions energy: -288.941 where: short stacking energy: -98.711 Base-Backbone interact. energy: 4.204 local terms energy: -112.665473 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -280.536961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.536961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.536961 (E_RNA) where: Base-Base interactions energy: -175.847 where: short stacking energy: -65.231 Base-Backbone interact. energy: -0.646 local terms energy: -104.044144 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -303.382014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.382014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.382014 (E_RNA) where: Base-Base interactions energy: -205.162 where: short stacking energy: -85.291 Base-Backbone interact. energy: -1.126 local terms energy: -97.094217 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -122.820596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.820596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.820596 (E_RNA) where: Base-Base interactions energy: -45.824 where: short stacking energy: -45.824 Base-Backbone interact. energy: -0.467 local terms energy: -76.530191 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -554.833465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.833465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833465 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.005 local terms energy: -160.526338 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -550.579949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.579949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579949 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.005 local terms energy: -150.785517 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.608 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: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -557.298584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.298584 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.041 local terms energy: -164.104903 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -532.695538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.695538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.695538 (E_RNA) where: Base-Base interactions energy: -376.063 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.449 local terms energy: -156.183054 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -533.894090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.894090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.894090 (E_RNA) where: Base-Base interactions energy: -373.547 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.490 local terms energy: -159.988208 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -490.897028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.897028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.897028 (E_RNA) where: Base-Base interactions energy: -352.197 where: short stacking energy: -129.665 Base-Backbone interact. energy: -0.006 local terms energy: -138.693881 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.251 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: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -393.982436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.982436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.982436 (E_RNA) where: Base-Base interactions energy: -289.480 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.260 local terms energy: -104.560549 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -267.031178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.031178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.031178 (E_RNA) where: Base-Base interactions energy: -171.892 where: short stacking energy: -81.019 Base-Backbone interact. energy: 0.692 local terms energy: -95.831192 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -289.729455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.729455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.729455 (E_RNA) where: Base-Base interactions energy: -176.425 where: short stacking energy: -78.891 Base-Backbone interact. energy: -0.894 local terms energy: -112.933927 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -121.650370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.650370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.650370 (E_RNA) where: Base-Base interactions energy: -51.320 where: short stacking energy: -29.900 Base-Backbone interact. energy: -1.307 local terms energy: -69.023298 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: 8.306 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: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -557.710000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.710000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.710000 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.126 local terms energy: -151.449258 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -555.803053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803053 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.001 local terms energy: -149.383704 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -556.731703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.731703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.731703 (E_RNA) where: Base-Base interactions energy: -402.060 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.001 local terms energy: -154.670741 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -537.503877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.503877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.503877 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.002 local terms energy: -156.471113 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -18.706 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: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -546.240998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240998 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.255 local terms energy: -149.919070 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -457.525094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.525094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.525094 (E_RNA) where: Base-Base interactions energy: -325.579 where: short stacking energy: -127.885 Base-Backbone interact. energy: -0.630 local terms energy: -131.316127 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -397.418856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.418856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.418856 (E_RNA) where: Base-Base interactions energy: -289.682 where: short stacking energy: -101.169 Base-Backbone interact. energy: -0.318 local terms energy: -107.419070 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -273.141613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.141613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.141613 (E_RNA) where: Base-Base interactions energy: -192.370 where: short stacking energy: -80.267 Base-Backbone interact. energy: -1.007 local terms energy: -79.765352 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -10.692 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -283.832255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.832255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.832255 (E_RNA) where: Base-Base interactions energy: -181.560 where: short stacking energy: -69.732 Base-Backbone interact. energy: 3.569 local terms energy: -105.840357 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -127.907718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.907718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.907718 (E_RNA) where: Base-Base interactions energy: -42.728 where: short stacking energy: -39.311 Base-Backbone interact. energy: 0.481 local terms energy: -85.660600 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: 0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -561.360113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360113 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.003 local terms energy: -151.500941 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -561.680567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.680567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.680567 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.008 local terms energy: -159.406550 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.921 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: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -545.586705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.586705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.586705 (E_RNA) where: Base-Base interactions energy: -383.177 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.282 local terms energy: -162.252097 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.696 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: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -545.975266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975266 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.009 local terms energy: -153.112198 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -534.724038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.724038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.724038 (E_RNA) where: Base-Base interactions energy: -390.653 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.002 local terms energy: -146.197090 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -484.587474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.587474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.587474 (E_RNA) where: Base-Base interactions energy: -348.269 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.141 local terms energy: -136.177555 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -406.343691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.343691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.343691 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -107.634 Base-Backbone interact. energy: -0.257 local terms energy: -115.278086 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -255.952993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.952993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.952993 (E_RNA) where: Base-Base interactions energy: -153.412 where: short stacking energy: -58.035 Base-Backbone interact. energy: -1.746 local terms energy: -100.795268 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -293.755423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.755423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.755423 (E_RNA) where: Base-Base interactions energy: -195.104 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.475 local terms energy: -98.176596 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -142.605693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.605693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.605693 (E_RNA) where: Base-Base interactions energy: -63.394 where: short stacking energy: -47.529 Base-Backbone interact. energy: -1.082 local terms energy: -78.129689 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -566.732789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.732789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732789 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.211 local terms energy: -161.998698 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.608 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: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -553.060047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.060047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.060047 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.035 local terms energy: -167.430602 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -551.692132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.692132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.692132 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.001 local terms energy: -156.208674 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -47.460 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -544.415592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.415592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415592 (E_RNA) where: Base-Base interactions energy: -393.371 where: short stacking energy: -151.343 Base-Backbone interact. energy: 0.415 local terms energy: -151.624255 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -532.071879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.071879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.071879 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.044 local terms energy: -144.573251 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -469.908577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.908577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.908577 (E_RNA) where: Base-Base interactions energy: -347.986 where: short stacking energy: -128.802 Base-Backbone interact. energy: 1.538 local terms energy: -123.460303 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -394.307137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.307137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.307137 (E_RNA) where: Base-Base interactions energy: -272.280 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.179 local terms energy: -121.848090 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -275.845188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.845188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.845188 (E_RNA) where: Base-Base interactions energy: -154.256 where: short stacking energy: -71.188 Base-Backbone interact. energy: -0.558 local terms energy: -121.031462 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -249.518301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.518301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.518301 (E_RNA) where: Base-Base interactions energy: -165.202 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.369 local terms energy: -83.946772 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.194 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: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -128.567700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.567700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.567700 (E_RNA) where: Base-Base interactions energy: -53.894 where: short stacking energy: -35.725 Base-Backbone interact. energy: 0.022 local terms energy: -74.695238 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: 4.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -562.047939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.047939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047939 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.004 local terms energy: -166.589796 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.832 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -552.316589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.316589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.316589 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.598 local terms energy: -159.474397 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.244 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: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -561.906048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.906048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.906048 (E_RNA) where: Base-Base interactions energy: -399.684 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.004 local terms energy: -162.218064 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -24.203 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: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -541.815170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.815170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.815170 (E_RNA) where: Base-Base interactions energy: -395.363 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.001 local terms energy: -146.451817 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -533.778150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.778150 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -150.416 Base-Backbone interact. energy: 1.572 local terms energy: -145.965171 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -461.387330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.387330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.387330 (E_RNA) where: Base-Base interactions energy: -333.527 where: short stacking energy: -133.223 Base-Backbone interact. energy: -0.306 local terms energy: -127.554295 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -35.929 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -383.683736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.683736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.683736 (E_RNA) where: Base-Base interactions energy: -275.473 where: short stacking energy: -110.134 Base-Backbone interact. energy: -0.167 local terms energy: -108.043504 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -26.383 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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -284.959659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.959659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.959659 (E_RNA) where: Base-Base interactions energy: -189.086 where: short stacking energy: -79.145 Base-Backbone interact. energy: 3.785 local terms energy: -99.658815 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -14.576 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: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -256.785605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.785605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.785605 (E_RNA) where: Base-Base interactions energy: -156.654 where: short stacking energy: -78.491 Base-Backbone interact. energy: -1.136 local terms energy: -98.995322 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -128.761050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.761050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.761050 (E_RNA) where: Base-Base interactions energy: -45.652 where: short stacking energy: -35.406 Base-Backbone interact. energy: 0.967 local terms energy: -84.076675 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -1.215 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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -559.991541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.991541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.991541 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.078 local terms energy: -148.189372 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.645 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: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -556.813993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813993 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.020 local terms energy: -162.563143 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -552.069138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.069138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.069138 (E_RNA) where: Base-Base interactions energy: -391.728 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.005 local terms energy: -160.336294 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.638 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -557.759229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.759229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.759229 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.002 local terms energy: -149.850328 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.538 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: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -524.492156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.492156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.492156 (E_RNA) where: Base-Base interactions energy: -381.129 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.001 local terms energy: -143.404521 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.887 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: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -460.475269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.475269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.475269 (E_RNA) where: Base-Base interactions energy: -326.349 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.101 local terms energy: -134.025029 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -16.980 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: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -390.022747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.022747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.022747 (E_RNA) where: Base-Base interactions energy: -264.101 where: short stacking energy: -104.368 Base-Backbone interact. energy: 1.245 local terms energy: -127.167033 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -27.005 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -282.217336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.217336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.217336 (E_RNA) where: Base-Base interactions energy: -181.538 where: short stacking energy: -77.723 Base-Backbone interact. energy: 0.861 local terms energy: -101.540748 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -245.532879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.532879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.532879 (E_RNA) where: Base-Base interactions energy: -147.902 where: short stacking energy: -54.996 Base-Backbone interact. energy: 1.302 local terms energy: -98.932983 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -123.121389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.121389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.121389 (E_RNA) where: Base-Base interactions energy: -40.697 where: short stacking energy: -21.775 Base-Backbone interact. energy: 1.213 local terms energy: -84.629850 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: 10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -573.894623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894623 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.127 local terms energy: -168.610931 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -50.411 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: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -563.308588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308588 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.134 local terms energy: -170.228072 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -558.191017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.191017 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -159.058 Base-Backbone interact. energy: 0.078 local terms energy: -157.214281 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -548.439001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439001 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.239 local terms energy: -150.120651 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.105 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: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -539.262347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262347 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.030 local terms energy: -153.493367 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -461.428878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.428878 (E_RNA) where: Base-Base interactions energy: -330.778 where: short stacking energy: -127.315 Base-Backbone interact. energy: -0.011 local terms energy: -130.639438 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -33.546 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -381.810735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.810735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.810735 (E_RNA) where: Base-Base interactions energy: -269.337 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.126 local terms energy: -112.347923 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -275.996031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.996031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.996031 (E_RNA) where: Base-Base interactions energy: -162.699 where: short stacking energy: -84.802 Base-Backbone interact. energy: 1.025 local terms energy: -114.599847 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -276.083058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.083058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.083058 (E_RNA) where: Base-Base interactions energy: -174.439 where: short stacking energy: -86.264 Base-Backbone interact. energy: -0.461 local terms energy: -101.182910 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -8.638 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -146.229820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.229820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.229820 (E_RNA) where: Base-Base interactions energy: -65.393 where: short stacking energy: -44.933 Base-Backbone interact. energy: -0.379 local terms energy: -83.344843 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -569.520397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.520397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520397 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.042 local terms energy: -162.933074 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -559.603522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.603522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603522 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.005 local terms energy: -159.140086 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -540.816312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.816312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816312 (E_RNA) where: Base-Base interactions energy: -389.598 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.082 local terms energy: -152.919447 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -535.099114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.099114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.099114 (E_RNA) where: Base-Base interactions energy: -381.067 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.000 local terms energy: -154.032013 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -530.768222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.768222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.768222 (E_RNA) where: Base-Base interactions energy: -380.729 where: short stacking energy: -144.946 Base-Backbone interact. energy: -0.001 local terms energy: -150.037903 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.179 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -461.869843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.869843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.869843 (E_RNA) where: Base-Base interactions energy: -332.639 where: short stacking energy: -136.744 Base-Backbone interact. energy: 0.592 local terms energy: -129.822110 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -38.331 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -400.389167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.389167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.389167 (E_RNA) where: Base-Base interactions energy: -276.547 where: short stacking energy: -103.092 Base-Backbone interact. energy: 2.052 local terms energy: -125.893535 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -23.686 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -265.859409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.859409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.859409 (E_RNA) where: Base-Base interactions energy: -161.107 where: short stacking energy: -77.579 Base-Backbone interact. energy: -0.471 local terms energy: -104.281511 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -16.872 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -253.448810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.448810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.448810 (E_RNA) where: Base-Base interactions energy: -155.675 where: short stacking energy: -69.833 Base-Backbone interact. energy: -0.513 local terms energy: -97.556133 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -124.803181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.803181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.803181 (E_RNA) where: Base-Base interactions energy: -51.368 where: short stacking energy: -34.240 Base-Backbone interact. energy: -0.663 local terms energy: -72.772140 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: 5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -569.997305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997305 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.246 local terms energy: -170.135028 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -565.242340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.242340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242340 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.018 local terms energy: -162.823580 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.387 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: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -535.538334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.538334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.538334 (E_RNA) where: Base-Base interactions energy: -380.758 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.017 local terms energy: -155.459183 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.823 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: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -528.619438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.619438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.619438 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.021 local terms energy: -141.570338 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -536.520224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.520224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.520224 (E_RNA) where: Base-Base interactions energy: -386.365 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.442 local terms energy: -149.713573 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -473.583291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.583291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.583291 (E_RNA) where: Base-Base interactions energy: -332.896 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.003 local terms energy: -140.684642 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -401.593458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.593458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.593458 (E_RNA) where: Base-Base interactions energy: -274.793 where: short stacking energy: -106.121 Base-Backbone interact. energy: -0.966 local terms energy: -125.834623 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -18.840 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -258.013371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.013371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.013371 (E_RNA) where: Base-Base interactions energy: -166.310 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.919 local terms energy: -93.470784 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -9.185 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -246.254231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.254231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.254231 (E_RNA) where: Base-Base interactions energy: -162.182 where: short stacking energy: -68.327 Base-Backbone interact. energy: -0.177 local terms energy: -84.706261 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -130.714352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.714352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.714352 (E_RNA) where: Base-Base interactions energy: -44.599 where: short stacking energy: -45.052 Base-Backbone interact. energy: -0.472 local terms energy: -85.642976 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -568.893932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.893932 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.002 local terms energy: -166.524336 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -561.145297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.145297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145297 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.004 local terms energy: -166.051551 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.594 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: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -539.302855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.302855 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.116 local terms energy: -154.981263 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -551.506622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.506622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.506622 (E_RNA) where: Base-Base interactions energy: -393.018 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.003 local terms energy: -158.485918 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -552.826852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.826852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.826852 (E_RNA) where: Base-Base interactions energy: -399.562 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.002 local terms energy: -154.044519 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -22.534 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: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -424.715481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.715481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.715481 (E_RNA) where: Base-Base interactions energy: -312.686 where: short stacking energy: -120.948 Base-Backbone interact. energy: -1.277 local terms energy: -110.751755 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -457.340969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.340969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.340969 (E_RNA) where: Base-Base interactions energy: -322.318 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.155 local terms energy: -134.868540 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -266.645569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.645569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.645569 (E_RNA) where: Base-Base interactions energy: -162.341 where: short stacking energy: -76.513 Base-Backbone interact. energy: -1.078 local terms energy: -105.803274 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -231.671570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.671570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.671570 (E_RNA) where: Base-Base interactions energy: -124.041 where: short stacking energy: -63.722 Base-Backbone interact. energy: -0.567 local terms energy: -107.063080 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -13.248 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -120.464630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.464630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.464630 (E_RNA) where: Base-Base interactions energy: -46.228 where: short stacking energy: -41.220 Base-Backbone interact. energy: -0.440 local terms energy: -73.796835 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -0.015 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -562.738653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.738653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.738653 (E_RNA) where: Base-Base interactions energy: -405.416 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.011 local terms energy: -157.556652 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -560.364432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.364432 (E_RNA) where: Base-Base interactions energy: -393.165 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.000 local terms energy: -167.198883 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -562.012139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.012139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.012139 (E_RNA) where: Base-Base interactions energy: -394.178 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.053 local terms energy: -167.781375 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -24.666 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -528.550846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.550846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.550846 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.265 local terms energy: -147.813903 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -536.844623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.844623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.844623 (E_RNA) where: Base-Base interactions energy: -390.413 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.024 local terms energy: -146.407646 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -413.634781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.634781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.634781 (E_RNA) where: Base-Base interactions energy: -296.809 where: short stacking energy: -118.804 Base-Backbone interact. energy: -0.835 local terms energy: -115.990775 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -448.202947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.202947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.202947 (E_RNA) where: Base-Base interactions energy: -312.613 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.859 local terms energy: -134.730068 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -34.423 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: 348 Temperature: 1.250000 Total energy: -300.563116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.563116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.563116 (E_RNA) where: Base-Base interactions energy: -189.351 where: short stacking energy: -79.457 Base-Backbone interact. energy: 0.451 local terms energy: -111.662658 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -18.796 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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -226.189347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.189347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.189347 (E_RNA) where: Base-Base interactions energy: -135.560 where: short stacking energy: -60.855 Base-Backbone interact. energy: -0.674 local terms energy: -92.115448 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -128.739153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.739153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.739153 (E_RNA) where: Base-Base interactions energy: -47.363 where: short stacking energy: -42.271 Base-Backbone interact. energy: 1.624 local terms energy: -83.000053 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: 4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -558.232559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.232559 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.003 local terms energy: -163.854219 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -557.524038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.524038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.524038 (E_RNA) where: Base-Base interactions energy: -392.793 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.004 local terms energy: -165.684243 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -551.689319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.689319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689319 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.000 local terms energy: -157.737292 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -548.606510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606510 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.001 local terms energy: -159.169201 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -519.438496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.438496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.438496 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.244 local terms energy: -142.035826 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -41.963 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: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -456.158797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.158797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.158797 (E_RNA) where: Base-Base interactions energy: -332.343 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.258 local terms energy: -123.558082 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -386.155888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.155888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.155888 (E_RNA) where: Base-Base interactions energy: -269.693 where: short stacking energy: -100.395 Base-Backbone interact. energy: -0.539 local terms energy: -115.924239 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -18.711 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: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -277.713247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.713247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.713247 (E_RNA) where: Base-Base interactions energy: -185.486 where: short stacking energy: -61.731 Base-Backbone interact. energy: 0.342 local terms energy: -92.569867 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -268.968738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.968738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.968738 (E_RNA) where: Base-Base interactions energy: -175.307 where: short stacking energy: -72.442 Base-Backbone interact. energy: 1.071 local terms energy: -94.733371 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -14.858 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -133.385219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.385219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.385219 (E_RNA) where: Base-Base interactions energy: -47.508 where: short stacking energy: -37.420 Base-Backbone interact. energy: -0.135 local terms energy: -86.156485 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: 5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -564.830195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.830195 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.166 local terms energy: -159.259671 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -560.922742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922742 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.004 local terms energy: -160.024754 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -27.182 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: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -561.760371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.760371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760371 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.014 local terms energy: -158.508504 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -546.086290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.086290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.086290 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.001 local terms energy: -164.402581 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -27.524 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: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -526.276852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.276852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.276852 (E_RNA) where: Base-Base interactions energy: -376.016 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.633 local terms energy: -149.627886 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -46.183 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: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -475.750985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.750985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.750985 (E_RNA) where: Base-Base interactions energy: -342.425 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.298 local terms energy: -133.027395 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -385.437100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.437100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.437100 (E_RNA) where: Base-Base interactions energy: -281.001 where: short stacking energy: -109.744 Base-Backbone interact. energy: 0.642 local terms energy: -105.078564 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -283.289291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.289291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.289291 (E_RNA) where: Base-Base interactions energy: -176.964 where: short stacking energy: -75.667 Base-Backbone interact. energy: 1.121 local terms energy: -107.610076 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -238.473123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.473123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.473123 (E_RNA) where: Base-Base interactions energy: -131.185 where: short stacking energy: -62.252 Base-Backbone interact. energy: 0.189 local terms energy: -107.476451 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -5.705 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -121.533291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.533291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.533291 (E_RNA) where: Base-Base interactions energy: -44.763 where: short stacking energy: -41.886 Base-Backbone interact. energy: -0.873 local terms energy: -75.897653 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -565.648620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.648620 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -156.007 Base-Backbone interact. energy: 0.015 local terms energy: -169.943372 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -566.560166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.560166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560166 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.002 local terms energy: -168.786467 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -546.403452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.403452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.403452 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.065 local terms energy: -143.707310 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.827 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -552.109033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.109033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.109033 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.002 local terms energy: -150.306152 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -49.737 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: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -541.450164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.450164 (E_RNA) where: Base-Base interactions energy: -387.161 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.193 local terms energy: -154.096068 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -52.258 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -475.022515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.022515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.022515 (E_RNA) where: Base-Base interactions energy: -341.906 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.333 local terms energy: -132.783012 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -395.357695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.357695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.357695 (E_RNA) where: Base-Base interactions energy: -273.431 where: short stacking energy: -106.046 Base-Backbone interact. energy: 0.087 local terms energy: -122.014124 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -328.196077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.196077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.196077 (E_RNA) where: Base-Base interactions energy: -205.883 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.919 local terms energy: -122.516848 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -19.012 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -236.584541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.584541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.584541 (E_RNA) where: Base-Base interactions energy: -144.801 where: short stacking energy: -48.398 Base-Backbone interact. energy: 0.242 local terms energy: -92.025448 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -0.046 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -125.018031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.018031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.018031 (E_RNA) where: Base-Base interactions energy: -47.246 where: short stacking energy: -30.865 Base-Backbone interact. energy: 1.057 local terms energy: -78.828870 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -567.218230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.218230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.218230 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.530 local terms energy: -162.352249 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.989 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: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -557.530510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.530510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.530510 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.129 local terms energy: -162.751671 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -22.354 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -554.227136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.227136 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.002 local terms energy: -153.375888 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -547.012816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.012816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.012816 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.017 local terms energy: -150.454729 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -542.833983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.833983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.833983 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.005 local terms energy: -154.177832 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -471.669547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.669547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.669547 (E_RNA) where: Base-Base interactions energy: -343.712 where: short stacking energy: -129.332 Base-Backbone interact. energy: 0.176 local terms energy: -128.133534 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -31.806 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -365.640176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.640176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.640176 (E_RNA) where: Base-Base interactions energy: -262.089 where: short stacking energy: -101.192 Base-Backbone interact. energy: -0.653 local terms energy: -103.876939 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -411.718035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.718035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.718035 (E_RNA) where: Base-Base interactions energy: -287.151 where: short stacking energy: -107.516 Base-Backbone interact. energy: -0.684 local terms energy: -123.883267 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -28.454 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: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -228.213250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.213250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.213250 (E_RNA) where: Base-Base interactions energy: -136.392 where: short stacking energy: -66.838 Base-Backbone interact. energy: -0.586 local terms energy: -91.235108 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -7.095 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: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -135.064682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.064682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.064682 (E_RNA) where: Base-Base interactions energy: -50.865 where: short stacking energy: -47.364 Base-Backbone interact. energy: -0.018 local terms energy: -84.181607 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -566.868638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.868638 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.041 local terms energy: -160.818886 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -570.436903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.436903 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.003 local terms energy: -163.899212 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -546.443136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.443136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.443136 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.007 local terms energy: -153.551043 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.812 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -537.916154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.916154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.916154 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.005 local terms energy: -156.705271 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.307 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: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -529.440568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.440568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440568 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.071 local terms energy: -147.107602 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.159 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -473.669103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.669103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669103 (E_RNA) where: Base-Base interactions energy: -349.671 where: short stacking energy: -135.143 Base-Backbone interact. energy: 1.022 local terms energy: -125.020001 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -36.080 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: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -379.294837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.294837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.294837 (E_RNA) where: Base-Base interactions energy: -269.128 where: short stacking energy: -96.913 Base-Backbone interact. energy: 1.180 local terms energy: -111.346875 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -400.690392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.690392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.690392 (E_RNA) where: Base-Base interactions energy: -285.195 where: short stacking energy: -103.027 Base-Backbone interact. energy: -0.239 local terms energy: -115.256459 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -29.779 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: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -236.443226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.443226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.443226 (E_RNA) where: Base-Base interactions energy: -142.397 where: short stacking energy: -61.845 Base-Backbone interact. energy: -0.170 local terms energy: -93.876221 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -126.247087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.247087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.247087 (E_RNA) where: Base-Base interactions energy: -35.004 where: short stacking energy: -22.148 Base-Backbone interact. energy: -0.930 local terms energy: -90.444345 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: 10.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -570.955113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.955113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.955113 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.001 local terms energy: -165.230015 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -568.147772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147772 (E_RNA) where: Base-Base interactions energy: -405.034 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.004 local terms energy: -163.110233 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.384 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -552.333283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.333283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.333283 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.003 local terms energy: -157.844755 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.345 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: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -543.982336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.982336 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.005 local terms energy: -158.414165 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -536.931692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.931692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931692 (E_RNA) where: Base-Base interactions energy: -390.423 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.003 local terms energy: -146.765099 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -474.413614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.413614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.413614 (E_RNA) where: Base-Base interactions energy: -337.726 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.022 local terms energy: -136.664985 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -17.343 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -408.637917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.637917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.637917 (E_RNA) where: Base-Base interactions energy: -276.530 where: short stacking energy: -109.743 Base-Backbone interact. energy: -1.567 local terms energy: -130.541437 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -378.428288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.428288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.428288 (E_RNA) where: Base-Base interactions energy: -257.784 where: short stacking energy: -99.890 Base-Backbone interact. energy: -0.585 local terms energy: -120.059904 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -32.089 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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -252.590727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.590727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.590727 (E_RNA) where: Base-Base interactions energy: -163.475 where: short stacking energy: -79.220 Base-Backbone interact. energy: 1.591 local terms energy: -90.706291 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -8.118 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -138.265174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.265174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.265174 (E_RNA) where: Base-Base interactions energy: -53.076 where: short stacking energy: -28.811 Base-Backbone interact. energy: -0.496 local terms energy: -84.693296 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: 4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -567.647128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647128 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.001 local terms energy: -168.025222 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -565.598247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.598247 (E_RNA) where: Base-Base interactions energy: -404.106 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.421 local terms energy: -161.070885 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -554.428256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.428256 (E_RNA) where: Base-Base interactions energy: -396.893 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.002 local terms energy: -157.533313 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -529.506992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.506992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.506992 (E_RNA) where: Base-Base interactions energy: -383.886 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.063 local terms energy: -145.557940 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -43.792 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -534.870988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.870988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.870988 (E_RNA) where: Base-Base interactions energy: -385.554 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.041 local terms energy: -151.222414 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -480.167883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.167883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.167883 (E_RNA) where: Base-Base interactions energy: -347.765 where: short stacking energy: -124.768 Base-Backbone interact. energy: -0.047 local terms energy: -132.630202 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -410.372076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.372076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.372076 (E_RNA) where: Base-Base interactions energy: -282.416 where: short stacking energy: -106.129 Base-Backbone interact. energy: -1.518 local terms energy: -126.438382 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -358.326511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.326511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.326511 (E_RNA) where: Base-Base interactions energy: -246.202 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.295 local terms energy: -111.829069 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -242.834812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.834812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.834812 (E_RNA) where: Base-Base interactions energy: -157.278 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.391 local terms energy: -85.166377 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -9.553 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -136.742275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.742275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.742275 (E_RNA) where: Base-Base interactions energy: -58.515 where: short stacking energy: -42.384 Base-Backbone interact. energy: -0.728 local terms energy: -77.499161 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: 6.385 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: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -565.419750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.419750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.419750 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.487 local terms energy: -160.860859 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -30.337 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -550.919443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.919443 (E_RNA) where: Base-Base interactions energy: -392.025 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.007 local terms energy: -158.976003 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.336 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: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -552.331298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.331298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331298 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.005 local terms energy: -159.322196 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -533.846524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.846524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846524 (E_RNA) where: Base-Base interactions energy: -383.663 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.002 local terms energy: -150.182016 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.731 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -471.330375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.330375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.330375 (E_RNA) where: Base-Base interactions energy: -344.831 where: short stacking energy: -134.408 Base-Backbone interact. energy: 1.832 local terms energy: -128.330924 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -37.927 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -516.254703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.254703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.254703 (E_RNA) where: Base-Base interactions energy: -372.609 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.112 local terms energy: -143.533534 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -403.222951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.222951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.222951 (E_RNA) where: Base-Base interactions energy: -279.325 where: short stacking energy: -111.630 Base-Backbone interact. energy: -0.857 local terms energy: -123.040630 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -385.384017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.384017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.384017 (E_RNA) where: Base-Base interactions energy: -270.045 where: short stacking energy: -105.557 Base-Backbone interact. energy: -0.178 local terms energy: -115.161376 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -24.802 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -241.241843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.241843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.241843 (E_RNA) where: Base-Base interactions energy: -146.813 where: short stacking energy: -68.397 Base-Backbone interact. energy: -0.372 local terms energy: -94.056804 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -166.360850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.360850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.360850 (E_RNA) where: Base-Base interactions energy: -84.975 where: short stacking energy: -47.589 Base-Backbone interact. energy: 0.513 local terms energy: -81.899437 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -3.519 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: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -576.350121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.350121 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.157 local terms energy: -166.260265 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -51.282 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -562.538336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.538336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.538336 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.029 local terms energy: -155.748855 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.314 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -548.786881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.786881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786881 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.577 local terms energy: -147.832633 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -497.385670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.385670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.385670 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -138.138 Base-Backbone interact. energy: -0.910 local terms energy: -132.656863 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -32.182 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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -530.560445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.560445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.560445 (E_RNA) where: Base-Base interactions energy: -374.694 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.100 local terms energy: -155.766408 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -532.887672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.887672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.887672 (E_RNA) where: Base-Base interactions energy: -376.874 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.247 local terms energy: -155.807951 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -383.520223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.520223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.520223 (E_RNA) where: Base-Base interactions energy: -269.156 where: short stacking energy: -98.389 Base-Backbone interact. energy: 0.012 local terms energy: -114.375372 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -385.097240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.097240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.097240 (E_RNA) where: Base-Base interactions energy: -277.477 where: short stacking energy: -103.577 Base-Backbone interact. energy: -0.267 local terms energy: -107.353543 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -259.777978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.777978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.777978 (E_RNA) where: Base-Base interactions energy: -153.834 where: short stacking energy: -68.265 Base-Backbone interact. energy: -0.346 local terms energy: -105.650328 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -177.503565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.503565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.503565 (E_RNA) where: Base-Base interactions energy: -89.819 where: short stacking energy: -43.656 Base-Backbone interact. energy: -0.938 local terms energy: -86.855686 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -577.341210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.341210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341210 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.008 local terms energy: -167.750543 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -565.168725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.168725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168725 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.021 local terms energy: -164.732116 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -24.171 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: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -548.369052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.369052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.369052 (E_RNA) where: Base-Base interactions energy: -395.299 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.304 local terms energy: -152.766370 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.867 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: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -505.121355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.121355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.121355 (E_RNA) where: Base-Base interactions energy: -364.635 where: short stacking energy: -134.991 Base-Backbone interact. energy: 0.928 local terms energy: -141.413774 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -536.645558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.645558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.645558 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.006 local terms energy: -151.085576 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.677 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: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -522.521693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.521693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.521693 (E_RNA) where: Base-Base interactions energy: -375.367 where: short stacking energy: -143.742 Base-Backbone interact. energy: -0.243 local terms energy: -146.912278 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.417 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: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -401.557919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.557919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.557919 (E_RNA) where: Base-Base interactions energy: -287.478 where: short stacking energy: -111.740 Base-Backbone interact. energy: 5.282 local terms energy: -119.362162 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -24.805 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -364.458430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.458430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.458430 (E_RNA) where: Base-Base interactions energy: -258.631 where: short stacking energy: -100.913 Base-Backbone interact. energy: 2.468 local terms energy: -108.295038 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -278.701084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.701084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.701084 (E_RNA) where: Base-Base interactions energy: -192.228 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.077 local terms energy: -86.395722 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -13.594 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -142.778265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.778265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.778265 (E_RNA) where: Base-Base interactions energy: -73.214 where: short stacking energy: -37.548 Base-Backbone interact. energy: -0.734 local terms energy: -69.072647 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: 6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -564.706436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706436 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.429 local terms energy: -162.147267 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.926 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -569.468562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.468562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468562 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.009 local terms energy: -169.848403 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -550.296189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.296189 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.007 local terms energy: -164.312168 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -553.610327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.610327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.610327 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.005 local terms energy: -151.401878 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -474.953015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.953015 (E_RNA) where: Base-Base interactions energy: -345.512 where: short stacking energy: -129.788 Base-Backbone interact. energy: 0.224 local terms energy: -129.665493 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -546.170235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.170235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170235 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.000 local terms energy: -158.334133 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -415.731886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.731886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.731886 (E_RNA) where: Base-Base interactions energy: -298.907 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.263 local terms energy: -116.562020 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -380.345731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.345731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.345731 (E_RNA) where: Base-Base interactions energy: -275.706 where: short stacking energy: -109.668 Base-Backbone interact. energy: 0.333 local terms energy: -104.971938 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -24.751 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: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -274.849879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.849879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.849879 (E_RNA) where: Base-Base interactions energy: -170.132 where: short stacking energy: -87.171 Base-Backbone interact. energy: -0.146 local terms energy: -104.571893 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -17.322 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -131.560664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.560664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.560664 (E_RNA) where: Base-Base interactions energy: -46.653 where: short stacking energy: -42.351 Base-Backbone interact. energy: -0.256 local terms energy: -84.651891 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -578.436835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.436835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.436835 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.025 local terms energy: -164.823340 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -559.911338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.911338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911338 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.000 local terms energy: -161.652906 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -559.205459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.205459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205459 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.005 local terms energy: -156.494265 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.675 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -541.247480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.247480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.247480 (E_RNA) where: Base-Base interactions energy: -396.599 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.019 local terms energy: -146.427365 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -20.932 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: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -557.345414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.345414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345414 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.042 local terms energy: -150.391314 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -444.193161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.193161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.193161 (E_RNA) where: Base-Base interactions energy: -316.158 where: short stacking energy: -118.905 Base-Backbone interact. energy: 0.658 local terms energy: -128.693095 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -386.761853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.761853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.761853 (E_RNA) where: Base-Base interactions energy: -279.503 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.622 local terms energy: -106.636359 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -25.145 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -439.923917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.923917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.923917 (E_RNA) where: Base-Base interactions energy: -322.791 where: short stacking energy: -113.877 Base-Backbone interact. energy: 2.369 local terms energy: -119.501697 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -27.540 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: 360 Temperature: 1.300000 Total energy: -249.543274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.543274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.543274 (E_RNA) where: Base-Base interactions energy: -161.234 where: short stacking energy: -74.846 Base-Backbone interact. energy: -0.672 local terms energy: -88.235156 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -124.277919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.277919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.277919 (E_RNA) where: Base-Base interactions energy: -58.376 where: short stacking energy: -24.026 Base-Backbone interact. energy: 0.702 local terms energy: -66.603887 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: 4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -564.706597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706597 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.002 local terms energy: -162.801692 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -553.505014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.505014 (E_RNA) where: Base-Base interactions energy: -398.042 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.007 local terms energy: -155.456056 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -548.764413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.764413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.764413 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.005 local terms energy: -153.081011 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -538.596298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.596298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.596298 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.653 local terms energy: -152.125750 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -532.515669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.515669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515669 (E_RNA) where: Base-Base interactions energy: -382.689 where: short stacking energy: -145.934 Base-Backbone interact. energy: -0.023 local terms energy: -150.471558 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.517 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: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -451.523517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.523517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.523517 (E_RNA) where: Base-Base interactions energy: -313.796 where: short stacking energy: -121.353 Base-Backbone interact. energy: 0.527 local terms energy: -138.254108 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -391.408700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.408700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.408700 (E_RNA) where: Base-Base interactions energy: -275.122 where: short stacking energy: -110.040 Base-Backbone interact. energy: -0.800 local terms energy: -115.485970 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -30.638 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: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -439.822206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.822206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.822206 (E_RNA) where: Base-Base interactions energy: -321.896 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.458 local terms energy: -117.467572 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -261.827053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.827053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.827053 (E_RNA) where: Base-Base interactions energy: -167.393 where: short stacking energy: -72.073 Base-Backbone interact. energy: -0.078 local terms energy: -94.356082 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -14.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -139.526989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.526989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.526989 (E_RNA) where: Base-Base interactions energy: -41.338 where: short stacking energy: -38.831 Base-Backbone interact. energy: 1.488 local terms energy: -99.676524 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -7.808 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -565.390830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.390830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.390830 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.000 local terms energy: -166.556815 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -553.768691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.768691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.768691 (E_RNA) where: Base-Base interactions energy: -390.404 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.169 local terms energy: -163.195082 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -544.889211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.889211 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.001 local terms energy: -157.269682 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -546.161092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.161092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.161092 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.002 local terms energy: -146.593284 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.570 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: 362 Temperature: 1.100000 Total energy: -536.265686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265686 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.632 local terms energy: -156.266344 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -442.938941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.938941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.938941 (E_RNA) where: Base-Base interactions energy: -317.940 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.208 local terms energy: -125.982051 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -448.011333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.011333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.011333 (E_RNA) where: Base-Base interactions energy: -324.886 where: short stacking energy: -122.174 Base-Backbone interact. energy: 2.070 local terms energy: -125.195483 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -408.654137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.654137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.654137 (E_RNA) where: Base-Base interactions energy: -276.497 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.797 local terms energy: -131.359858 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -29.268 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -248.211353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.211353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.211353 (E_RNA) where: Base-Base interactions energy: -152.980 where: short stacking energy: -73.816 Base-Backbone interact. energy: -1.887 local terms energy: -93.344084 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -17.576 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: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -123.906734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.906734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.906734 (E_RNA) where: Base-Base interactions energy: -43.982 where: short stacking energy: -39.672 Base-Backbone interact. energy: 3.078 local terms energy: -83.002958 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -565.004784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.004784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004784 (E_RNA) where: Base-Base interactions energy: -404.594 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.008 local terms energy: -160.403233 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -563.974448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.974448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974448 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.002 local terms energy: -157.508864 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -543.269797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.269797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.269797 (E_RNA) where: Base-Base interactions energy: -395.959 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.003 local terms energy: -147.307647 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -45.134 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: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -550.404187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.404187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404187 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.001 local terms energy: -152.819039 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -26.150 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -544.228848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.228848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.228848 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.012 local terms energy: -157.728511 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -448.047020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.047020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.047020 (E_RNA) where: Base-Base interactions energy: -307.992 where: short stacking energy: -122.015 Base-Backbone interact. energy: 1.817 local terms energy: -142.077093 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -452.058177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.058177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.058177 (E_RNA) where: Base-Base interactions energy: -334.024 where: short stacking energy: -124.034 Base-Backbone interact. energy: 1.755 local terms energy: -119.789821 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -19.346 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -412.092790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.092790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.092790 (E_RNA) where: Base-Base interactions energy: -299.330 where: short stacking energy: -112.815 Base-Backbone interact. energy: -0.929 local terms energy: -111.833631 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -29.290 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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -243.164253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.164253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.164253 (E_RNA) where: Base-Base interactions energy: -151.616 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.811 local terms energy: -90.737267 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -8.670 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: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -125.882921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.882921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.882921 (E_RNA) where: Base-Base interactions energy: -46.410 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.376 local terms energy: -79.097201 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: 2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -564.122950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.122950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122950 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.044 local terms energy: -159.143387 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -561.737727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.737727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737727 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.106 local terms energy: -153.841404 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.917 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: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -568.063399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.063399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063399 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.003 local terms energy: -162.289122 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -545.073949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.073949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073949 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.138 local terms energy: -161.099921 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -529.253917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.253917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.253917 (E_RNA) where: Base-Base interactions energy: -381.764 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.256 local terms energy: -147.233359 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -473.310240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.310240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.310240 (E_RNA) where: Base-Base interactions energy: -340.634 where: short stacking energy: -129.972 Base-Backbone interact. energy: 2.587 local terms energy: -135.262942 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -459.708337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.708337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.708337 (E_RNA) where: Base-Base interactions energy: -335.346 where: short stacking energy: -130.231 Base-Backbone interact. energy: 0.556 local terms energy: -124.917976 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -32.781 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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -415.702681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.702681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.702681 (E_RNA) where: Base-Base interactions energy: -293.045 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.888 local terms energy: -121.769231 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -251.413761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.413761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.413761 (E_RNA) where: Base-Base interactions energy: -160.815 where: short stacking energy: -73.795 Base-Backbone interact. energy: -0.152 local terms energy: -90.446721 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -127.025644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.025644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.025644 (E_RNA) where: Base-Base interactions energy: -38.306 where: short stacking energy: -27.833 Base-Backbone interact. energy: 1.639 local terms energy: -91.076272 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -572.996560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.996560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996560 (E_RNA) where: Base-Base interactions energy: -412.205 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.003 local terms energy: -160.788644 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -560.005540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.005540 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.000 local terms energy: -163.630948 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -550.945345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.945345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945345 (E_RNA) where: Base-Base interactions energy: -394.220 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.001 local terms energy: -156.724574 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -544.759334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.759334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759334 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.004 local terms energy: -150.226682 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -529.390639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.390639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.390639 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.016 local terms energy: -146.269755 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -470.556124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.556124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.556124 (E_RNA) where: Base-Base interactions energy: -344.881 where: short stacking energy: -126.705 Base-Backbone interact. energy: -0.137 local terms energy: -125.538156 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -459.052879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.052879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.052879 (E_RNA) where: Base-Base interactions energy: -328.933 where: short stacking energy: -123.745 Base-Backbone interact. energy: -0.914 local terms energy: -129.205837 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -351.345796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.345796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.345796 (E_RNA) where: Base-Base interactions energy: -244.405 where: short stacking energy: -90.961 Base-Backbone interact. energy: 0.636 local terms energy: -107.576093 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -258.029425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.029425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.029425 (E_RNA) where: Base-Base interactions energy: -153.840 where: short stacking energy: -66.085 Base-Backbone interact. energy: -0.898 local terms energy: -103.292230 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -113.972928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.972928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.972928 (E_RNA) where: Base-Base interactions energy: -35.923 where: short stacking energy: -31.179 Base-Backbone interact. energy: -0.349 local terms energy: -77.818511 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: 4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -567.688502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.688502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688502 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.007 local terms energy: -161.602151 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -557.029431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.029431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029431 (E_RNA) where: Base-Base interactions energy: -397.376 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.674 local terms energy: -158.979501 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -555.101495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.101495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101495 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.285 local terms energy: -154.079936 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -17.554 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: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -549.519149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.519149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.519149 (E_RNA) where: Base-Base interactions energy: -396.279 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.245 local terms energy: -152.995255 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -544.472973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.472973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.472973 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.009 local terms energy: -146.813657 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -17.818 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: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -482.659983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.659983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.659983 (E_RNA) where: Base-Base interactions energy: -347.591 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.594 local terms energy: -134.475269 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -32.899 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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -466.890419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.890419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.890419 (E_RNA) where: Base-Base interactions energy: -340.090 where: short stacking energy: -126.490 Base-Backbone interact. energy: -1.003 local terms energy: -125.797856 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -322.909442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.909442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.909442 (E_RNA) where: Base-Base interactions energy: -221.338 where: short stacking energy: -85.908 Base-Backbone interact. energy: 0.867 local terms energy: -102.438506 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -253.245341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.245341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.245341 (E_RNA) where: Base-Base interactions energy: -178.307 where: short stacking energy: -83.208 Base-Backbone interact. energy: -0.250 local terms energy: -74.688495 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -9.264 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -14.728 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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -123.337131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.337131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.337131 (E_RNA) where: Base-Base interactions energy: -43.759 where: short stacking energy: -25.778 Base-Backbone interact. energy: 0.143 local terms energy: -79.721485 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: 5.795 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -576.497267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497267 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.004 local terms energy: -167.199320 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.378 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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -564.096262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.096262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.096262 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.170 local terms energy: -158.861845 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -555.317480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.317480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317480 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.004 local terms energy: -154.115451 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -27.960 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -545.944362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.944362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.944362 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.265 local terms energy: -157.468772 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -534.223694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.223694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.223694 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.631 local terms energy: -151.633257 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.340 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -479.964389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.964389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.964389 (E_RNA) where: Base-Base interactions energy: -367.560 where: short stacking energy: -144.288 Base-Backbone interact. energy: 1.421 local terms energy: -113.825430 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -467.784090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.784090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.784090 (E_RNA) where: Base-Base interactions energy: -341.084 where: short stacking energy: -123.629 Base-Backbone interact. energy: 0.174 local terms energy: -126.873867 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -33.122 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -254.552647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.552647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.552647 (E_RNA) where: Base-Base interactions energy: -158.194 where: short stacking energy: -72.187 Base-Backbone interact. energy: 0.903 local terms energy: -97.261611 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -315.776564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.776564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.776564 (E_RNA) where: Base-Base interactions energy: -208.700 where: short stacking energy: -85.996 Base-Backbone interact. energy: -1.046 local terms energy: -106.345527 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -129.543208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.543208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.543208 (E_RNA) where: Base-Base interactions energy: -40.789 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.225 local terms energy: -88.529518 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: 0.152 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -571.416316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.416316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416316 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.529 local terms energy: -169.330932 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -48.811 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: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -557.588226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.588226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.588226 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.003 local terms energy: -151.247684 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -552.242273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.242273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242273 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.005 local terms energy: -156.128749 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -533.123252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.123252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.123252 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.001 local terms energy: -144.227830 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -538.906245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.906245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.906245 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.001 local terms energy: -155.026339 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -470.762400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.762400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.762400 (E_RNA) where: Base-Base interactions energy: -333.698 where: short stacking energy: -131.368 Base-Backbone interact. energy: -0.486 local terms energy: -136.578087 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -450.615436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.615436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.615436 (E_RNA) where: Base-Base interactions energy: -324.407 where: short stacking energy: -114.419 Base-Backbone interact. energy: 1.317 local terms energy: -127.524937 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -32.049 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -287.217195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.217195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.217195 (E_RNA) where: Base-Base interactions energy: -173.317 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.417 local terms energy: -113.483707 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -12.084 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -351.508741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.508741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.508741 (E_RNA) where: Base-Base interactions energy: -236.097 where: short stacking energy: -94.657 Base-Backbone interact. energy: 3.424 local terms energy: -118.835147 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -25.173 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -120.829605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.829605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.829605 (E_RNA) where: Base-Base interactions energy: -42.062 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.935 local terms energy: -77.832843 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: 6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -577.170660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.170660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.170660 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.042 local terms energy: -176.229431 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -560.959102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959102 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.001 local terms energy: -158.847839 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.378 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: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -540.691099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.691099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.691099 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.007 local terms energy: -156.653924 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -550.498561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.498561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.498561 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.001 local terms energy: -158.755169 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -537.616590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.616590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.616590 (E_RNA) where: Base-Base interactions energy: -394.220 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.011 local terms energy: -143.385032 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.514 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: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -462.292072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.292072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.292072 (E_RNA) where: Base-Base interactions energy: -327.287 where: short stacking energy: -125.726 Base-Backbone interact. energy: 0.784 local terms energy: -136.024262 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -454.833206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.833206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.833206 (E_RNA) where: Base-Base interactions energy: -320.924 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.128 local terms energy: -133.781990 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -358.117461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.117461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.117461 (E_RNA) where: Base-Base interactions energy: -239.154 where: short stacking energy: -101.543 Base-Backbone interact. energy: -0.752 local terms energy: -118.211804 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -22.975 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: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -288.351011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.351011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.351011 (E_RNA) where: Base-Base interactions energy: -173.065 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.028 local terms energy: -115.258974 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -121.147218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.147218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.147218 (E_RNA) where: Base-Base interactions energy: -40.497 where: short stacking energy: -31.224 Base-Backbone interact. energy: -0.691 local terms energy: -79.959281 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: 6.383 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: 370 Temperature: 0.900000 Total energy: -568.731088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731088 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.000 local terms energy: -165.532920 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -560.817772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.817772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.817772 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.042 local terms energy: -155.235717 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -549.148020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.148020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.148020 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.005 local terms energy: -151.635015 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.599 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: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -537.653619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.653619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653619 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.029 local terms energy: -150.308526 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.858 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -532.088322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.088322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.088322 (E_RNA) where: Base-Base interactions energy: -380.791 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.001 local terms energy: -151.297113 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.207 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: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -452.024735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.024735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.024735 (E_RNA) where: Base-Base interactions energy: -320.379 where: short stacking energy: -123.094 Base-Backbone interact. energy: 0.067 local terms energy: -131.816338 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -480.562667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.562667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562667 (E_RNA) where: Base-Base interactions energy: -349.539 where: short stacking energy: -131.296 Base-Backbone interact. energy: -1.298 local terms energy: -129.725840 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -357.146962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.146962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.146962 (E_RNA) where: Base-Base interactions energy: -238.743 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.323 local terms energy: -118.080501 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -11.755 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -253.099531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.099531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.099531 (E_RNA) where: Base-Base interactions energy: -163.128 where: short stacking energy: -55.876 Base-Backbone interact. energy: -0.575 local terms energy: -89.396543 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -139.603266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.603266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.603266 (E_RNA) where: Base-Base interactions energy: -60.692 where: short stacking energy: -37.688 Base-Backbone interact. energy: -0.501 local terms energy: -78.410046 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: 3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -568.679645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.679645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679645 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.001 local terms energy: -166.670720 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -21.949 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -555.104516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.104516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.104516 (E_RNA) where: Base-Base interactions energy: -402.302 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.791 local terms energy: -152.011507 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -548.352520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.352520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.352520 (E_RNA) where: Base-Base interactions energy: -390.158 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.022 local terms energy: -159.051216 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -538.979416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.979416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.979416 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.064 local terms energy: -164.784877 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -534.696318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.696318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.696318 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.295 local terms energy: -139.680011 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -463.743007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.743007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.743007 (E_RNA) where: Base-Base interactions energy: -322.160 where: short stacking energy: -122.386 Base-Backbone interact. energy: 0.950 local terms energy: -143.168501 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -458.593903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.593903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.593903 (E_RNA) where: Base-Base interactions energy: -337.363 where: short stacking energy: -127.628 Base-Backbone interact. energy: 2.413 local terms energy: -124.804401 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -346.380670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.380670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.380670 (E_RNA) where: Base-Base interactions energy: -232.652 where: short stacking energy: -90.826 Base-Backbone interact. energy: 1.070 local terms energy: -114.798514 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -236.420129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.420129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.420129 (E_RNA) where: Base-Base interactions energy: -155.778 where: short stacking energy: -72.984 Base-Backbone interact. energy: -0.401 local terms energy: -80.241064 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -132.575034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.575034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.575034 (E_RNA) where: Base-Base interactions energy: -53.805 where: short stacking energy: -24.733 Base-Backbone interact. energy: -1.600 local terms energy: -77.169695 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: 5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -559.300455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.300455 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.001 local terms energy: -157.576491 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -551.383808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.383808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.383808 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.013 local terms energy: -153.388612 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -548.995569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.995569 (E_RNA) where: Base-Base interactions energy: -395.885 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.010 local terms energy: -153.100735 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -541.787541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.787541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.787541 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.178 local terms energy: -138.307341 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -536.585543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.585543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.585543 (E_RNA) where: Base-Base interactions energy: -381.683 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.293 local terms energy: -155.251242 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.020 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: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -455.496382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.496382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.496382 (E_RNA) where: Base-Base interactions energy: -328.069 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.416 local terms energy: -127.431508 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -461.547019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.547019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.547019 (E_RNA) where: Base-Base interactions energy: -321.029 where: short stacking energy: -117.411 Base-Backbone interact. energy: 1.374 local terms energy: -141.892459 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -331.760490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.760490 (E_RNA) where: Base-Base interactions energy: -229.121 where: short stacking energy: -96.245 Base-Backbone interact. energy: 2.324 local terms energy: -104.962743 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -21.882 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -250.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.161449 (E_RNA) where: Base-Base interactions energy: -157.110 where: short stacking energy: -75.097 Base-Backbone interact. energy: -0.172 local terms energy: -92.879194 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -123.126596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.126596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.126596 (E_RNA) where: Base-Base interactions energy: -47.276 where: short stacking energy: -22.219 Base-Backbone interact. energy: -0.367 local terms energy: -75.484137 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -567.080535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.080535 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.003 local terms energy: -166.154289 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -568.587571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587571 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.000 local terms energy: -165.231523 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -546.139618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.139618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139618 (E_RNA) where: Base-Base interactions energy: -392.739 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.013 local terms energy: -153.844663 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -538.237682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.237682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.237682 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.075 local terms energy: -143.739301 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -544.723335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.723335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.723335 (E_RNA) where: Base-Base interactions energy: -393.536 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.068 local terms energy: -151.725164 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -466.123200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.123200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.123200 (E_RNA) where: Base-Base interactions energy: -343.918 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.733 local terms energy: -121.471672 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -451.951676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.951676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.951676 (E_RNA) where: Base-Base interactions energy: -326.996 where: short stacking energy: -119.850 Base-Backbone interact. energy: 0.720 local terms energy: -125.674804 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -282.973841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.973841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.973841 (E_RNA) where: Base-Base interactions energy: -185.028 where: short stacking energy: -76.672 Base-Backbone interact. energy: 1.045 local terms energy: -98.990435 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -316.091390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.091390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.091390 (E_RNA) where: Base-Base interactions energy: -209.830 where: short stacking energy: -93.287 Base-Backbone interact. energy: -1.514 local terms energy: -104.747620 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -10.396 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -29.226 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -122.339481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.339481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.339481 (E_RNA) where: Base-Base interactions energy: -45.188 where: short stacking energy: -32.363 Base-Backbone interact. energy: -0.073 local terms energy: -77.199632 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -571.957422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957422 (E_RNA) where: Base-Base interactions energy: -400.032 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.001 local terms energy: -171.924432 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -565.309113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309113 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.001 local terms energy: -162.611495 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -25.701 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: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -544.354774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.354774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354774 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.020 local terms energy: -151.244219 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -542.144239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.144239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.144239 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.003 local terms energy: -153.588554 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -529.993572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.993572 (E_RNA) where: Base-Base interactions energy: -381.474 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.033 local terms energy: -148.486051 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.165 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: 374 Temperature: 1.150000 Total energy: -460.797898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.797898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.797898 (E_RNA) where: Base-Base interactions energy: -339.750 where: short stacking energy: -138.584 Base-Backbone interact. energy: -1.142 local terms energy: -119.905948 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -453.330834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.330834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.330834 (E_RNA) where: Base-Base interactions energy: -329.512 where: short stacking energy: -115.537 Base-Backbone interact. energy: -0.748 local terms energy: -123.071322 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -272.476090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.476090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.476090 (E_RNA) where: Base-Base interactions energy: -162.658 where: short stacking energy: -66.269 Base-Backbone interact. energy: 0.130 local terms energy: -109.947931 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -300.146581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.146581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.146581 (E_RNA) where: Base-Base interactions energy: -192.213 where: short stacking energy: -85.529 Base-Backbone interact. energy: 2.600 local terms energy: -110.533590 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -138.256350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.256350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.256350 (E_RNA) where: Base-Base interactions energy: -57.667 where: short stacking energy: -44.351 Base-Backbone interact. energy: -0.082 local terms energy: -80.507401 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -572.328850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.328850 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.007 local terms energy: -160.728999 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -552.060084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.060084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.060084 (E_RNA) where: Base-Base interactions energy: -396.847 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.047 local terms energy: -157.345518 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -551.702221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.702221 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.013 local terms energy: -159.964143 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.012 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -540.300085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.300085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.300085 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.199 local terms energy: -153.090391 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -544.294752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.294752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294752 (E_RNA) where: Base-Base interactions energy: -388.089 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.004 local terms energy: -156.201107 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -444.181418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.181418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.181418 (E_RNA) where: Base-Base interactions energy: -308.114 where: short stacking energy: -116.612 Base-Backbone interact. energy: 0.273 local terms energy: -136.340759 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -448.576048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.576048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.576048 (E_RNA) where: Base-Base interactions energy: -319.212 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.261 local terms energy: -129.103856 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -16.963 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -265.412312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.412312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.412312 (E_RNA) where: Base-Base interactions energy: -159.211 where: short stacking energy: -79.153 Base-Backbone interact. energy: -0.700 local terms energy: -105.501360 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -277.543358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.543358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.543358 (E_RNA) where: Base-Base interactions energy: -182.871 where: short stacking energy: -89.875 Base-Backbone interact. energy: -0.165 local terms energy: -95.064938 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -123.948024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.948024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.948024 (E_RNA) where: Base-Base interactions energy: -44.782 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.274 local terms energy: -78.892164 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: 4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -569.455449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.455449 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.002 local terms energy: -160.119577 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.428 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -538.950362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.950362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.950362 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.006 local terms energy: -151.394554 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -546.864792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864792 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.123 local terms energy: -161.529251 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.432 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -543.473952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.473952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.473952 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.002 local terms energy: -155.786802 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -537.283260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.283260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.283260 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.001 local terms energy: -148.700766 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -457.360280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.360280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.360280 (E_RNA) where: Base-Base interactions energy: -332.708 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.441 local terms energy: -125.076031 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -443.250838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.250838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.250838 (E_RNA) where: Base-Base interactions energy: -322.064 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.125 local terms energy: -121.062542 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -277.795522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.795522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.795522 (E_RNA) where: Base-Base interactions energy: -168.776 where: short stacking energy: -82.410 Base-Backbone interact. energy: -0.409 local terms energy: -108.610965 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -22.613 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -294.554049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.554049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.554049 (E_RNA) where: Base-Base interactions energy: -186.159 where: short stacking energy: -88.662 Base-Backbone interact. energy: -0.100 local terms energy: -108.295736 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -133.463153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.463153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.463153 (E_RNA) where: Base-Base interactions energy: -44.059 where: short stacking energy: -16.564 Base-Backbone interact. energy: 0.362 local terms energy: -89.765738 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -573.010529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010529 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.002 local terms energy: -166.428218 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -556.493428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.493428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493428 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.491 local terms energy: -149.554176 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -18.037 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: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -543.092527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.092527 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.007 local terms energy: -145.949295 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -545.214941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.214941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.214941 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.575 local terms energy: -154.701960 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.709 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -526.420397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.420397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.420397 (E_RNA) where: Base-Base interactions energy: -376.210 where: short stacking energy: -145.133 Base-Backbone interact. energy: 0.821 local terms energy: -151.031440 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -431.501121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.501121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.501121 (E_RNA) where: Base-Base interactions energy: -301.085 where: short stacking energy: -118.399 Base-Backbone interact. energy: -0.524 local terms energy: -129.891979 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -461.635901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.635901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.635901 (E_RNA) where: Base-Base interactions energy: -333.788 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.710 local terms energy: -127.514055 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -288.621054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.621054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.621054 (E_RNA) where: Base-Base interactions energy: -190.527 where: short stacking energy: -88.051 Base-Backbone interact. energy: -0.280 local terms energy: -97.814284 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -281.288927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.288927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.288927 (E_RNA) where: Base-Base interactions energy: -177.255 where: short stacking energy: -69.891 Base-Backbone interact. energy: -0.376 local terms energy: -104.040101 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -140.437531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.437531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.437531 (E_RNA) where: Base-Base interactions energy: -53.590 where: short stacking energy: -41.592 Base-Backbone interact. energy: -1.344 local terms energy: -85.503945 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -566.909482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.909482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909482 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.238 local terms energy: -160.817269 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -52.640 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: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -554.927365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.927365 (E_RNA) where: Base-Base interactions energy: -387.844 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.001 local terms energy: -167.082496 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -555.957855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957855 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.045 local terms energy: -155.262683 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -545.707474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.707474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.707474 (E_RNA) where: Base-Base interactions energy: -391.396 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.199 local terms energy: -156.029139 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -23.405 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: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -544.231705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.231705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.231705 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.002 local terms energy: -157.423610 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -454.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.442849 (E_RNA) where: Base-Base interactions energy: -337.590 where: short stacking energy: -137.655 Base-Backbone interact. energy: 0.360 local terms energy: -117.213107 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -448.671701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.671701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.671701 (E_RNA) where: Base-Base interactions energy: -321.691 where: short stacking energy: -123.742 Base-Backbone interact. energy: -1.086 local terms energy: -125.894134 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -279.682704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.682704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.682704 (E_RNA) where: Base-Base interactions energy: -182.077 where: short stacking energy: -74.346 Base-Backbone interact. energy: -0.273 local terms energy: -97.332788 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -12.213 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -239.601963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.601963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.601963 (E_RNA) where: Base-Base interactions energy: -143.527 where: short stacking energy: -61.870 Base-Backbone interact. energy: 1.370 local terms energy: -99.045792 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -124.758331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.758331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.758331 (E_RNA) where: Base-Base interactions energy: -38.546 where: short stacking energy: -26.975 Base-Backbone interact. energy: 1.748 local terms energy: -87.960375 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -570.812362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.812362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812362 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.241 local terms energy: -166.534550 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -566.699494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.699494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.699494 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.003 local terms energy: -164.686044 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -549.808592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.808592 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.002 local terms energy: -150.521411 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -548.677677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.677677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.677677 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.835 local terms energy: -154.186717 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.019 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: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -525.993984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.993984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993984 (E_RNA) where: Base-Base interactions energy: -382.363 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.254 local terms energy: -144.372038 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -446.424446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.424446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.424446 (E_RNA) where: Base-Base interactions energy: -318.658 where: short stacking energy: -121.787 Base-Backbone interact. energy: 1.643 local terms energy: -129.410118 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -444.660341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.660341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.660341 (E_RNA) where: Base-Base interactions energy: -314.099 where: short stacking energy: -122.677 Base-Backbone interact. energy: -1.365 local terms energy: -129.195791 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -309.208531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.208531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.208531 (E_RNA) where: Base-Base interactions energy: -202.457 where: short stacking energy: -87.517 Base-Backbone interact. energy: -0.179 local terms energy: -106.927036 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -245.071747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.071747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.071747 (E_RNA) where: Base-Base interactions energy: -162.497 where: short stacking energy: -61.161 Base-Backbone interact. energy: -0.494 local terms energy: -82.080582 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -116.971302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.971302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.971302 (E_RNA) where: Base-Base interactions energy: -41.444 where: short stacking energy: -36.700 Base-Backbone interact. energy: -1.099 local terms energy: -74.428446 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: 5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -573.419972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.419972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.419972 (E_RNA) where: Base-Base interactions energy: -410.483 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.125 local terms energy: -162.811735 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -565.170230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.170230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.170230 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.024 local terms energy: -161.301362 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.798 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: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -559.429564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.429564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.429564 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.002 local terms energy: -152.964780 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -541.184522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.184522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.184522 (E_RNA) where: Base-Base interactions energy: -389.949 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.281 local terms energy: -150.954857 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.281 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: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -529.332318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.332318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.332318 (E_RNA) where: Base-Base interactions energy: -376.093 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.950 local terms energy: -154.826599 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -470.531162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.531162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.531162 (E_RNA) where: Base-Base interactions energy: -335.053 where: short stacking energy: -128.476 Base-Backbone interact. energy: -1.716 local terms energy: -133.761424 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.381 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -442.620960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.620960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.620960 (E_RNA) where: Base-Base interactions energy: -330.026 where: short stacking energy: -123.236 Base-Backbone interact. energy: -0.442 local terms energy: -112.152337 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -315.247556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.247556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.247556 (E_RNA) where: Base-Base interactions energy: -192.509 where: short stacking energy: -92.645 Base-Backbone interact. energy: 0.252 local terms energy: -122.990076 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -238.011715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.011715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.011715 (E_RNA) where: Base-Base interactions energy: -136.646 where: short stacking energy: -65.927 Base-Backbone interact. energy: -0.023 local terms energy: -101.343188 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -10.027 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -129.159576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.159576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.159576 (E_RNA) where: Base-Base interactions energy: -44.311 where: short stacking energy: -32.576 Base-Backbone interact. energy: 0.256 local terms energy: -85.104273 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: 10.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -561.861865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.861865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861865 (E_RNA) where: Base-Base interactions energy: -397.927 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.003 local terms energy: -163.931644 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -564.690037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.690037 (E_RNA) where: Base-Base interactions energy: -397.009 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.280 local terms energy: -167.400788 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -548.214015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.214015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.214015 (E_RNA) where: Base-Base interactions energy: -388.609 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.130 local terms energy: -161.255146 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -539.564883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.564883 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.000 local terms energy: -154.408316 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -25.574 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -520.799424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.799424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.799424 (E_RNA) where: Base-Base interactions energy: -380.851 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.106 local terms energy: -140.366049 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -455.664420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.664420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.664420 (E_RNA) where: Base-Base interactions energy: -323.160 where: short stacking energy: -121.334 Base-Backbone interact. energy: -0.633 local terms energy: -131.871536 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -451.232701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.232701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.232701 (E_RNA) where: Base-Base interactions energy: -323.486 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.965 local terms energy: -126.781575 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -273.895588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.895588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.895588 (E_RNA) where: Base-Base interactions energy: -171.414 where: short stacking energy: -79.249 Base-Backbone interact. energy: -0.367 local terms energy: -102.114457 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -306.940302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.940302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.940302 (E_RNA) where: Base-Base interactions energy: -215.424 where: short stacking energy: -82.779 Base-Backbone interact. energy: -1.308 local terms energy: -90.207924 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -16.458 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -132.983286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.983286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.983286 (E_RNA) where: Base-Base interactions energy: -49.296 where: short stacking energy: -45.207 Base-Backbone interact. energy: -0.020 local terms energy: -83.667339 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -571.734935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734935 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.001 local terms energy: -163.993532 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -561.627402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.627402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.627402 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.002 local terms energy: -160.964537 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -554.166669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166669 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.007 local terms energy: -165.064126 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.299 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: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -535.588953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.588953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.588953 (E_RNA) where: Base-Base interactions energy: -384.590 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.003 local terms energy: -151.518073 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -520.016027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.016027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.016027 (E_RNA) where: Base-Base interactions energy: -372.780 where: short stacking energy: -142.210 Base-Backbone interact. energy: -0.704 local terms energy: -147.671202 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -17.722 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: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -434.293251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.293251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.293251 (E_RNA) where: Base-Base interactions energy: -328.432 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.101 local terms energy: -105.759830 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -418.138246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.138246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.138246 (E_RNA) where: Base-Base interactions energy: -303.722 where: short stacking energy: -117.306 Base-Backbone interact. energy: 0.269 local terms energy: -115.773755 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -280.462623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.462623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.462623 (E_RNA) where: Base-Base interactions energy: -175.532 where: short stacking energy: -84.527 Base-Backbone interact. energy: -0.760 local terms energy: -104.170340 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -361.390979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.390979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.390979 (E_RNA) where: Base-Base interactions energy: -254.688 where: short stacking energy: -91.690 Base-Backbone interact. energy: -0.518 local terms energy: -106.184631 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -21.004 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -123.891090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.891090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.891090 (E_RNA) where: Base-Base interactions energy: -39.450 where: short stacking energy: -31.634 Base-Backbone interact. energy: -0.893 local terms energy: -83.548532 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: 2.281 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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -565.597435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.597435 (E_RNA) where: Base-Base interactions energy: -406.733 where: short stacking energy: -163.011 Base-Backbone interact. energy: 0.030 local terms energy: -158.893874 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -51.059 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -561.241600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.241600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.241600 (E_RNA) where: Base-Base interactions energy: -403.190 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.247 local terms energy: -158.481845 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -541.567145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.567145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.567145 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.157 local terms energy: -154.171597 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -525.562248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.562248 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.138 local terms energy: -147.181559 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -540.098471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.098471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.098471 (E_RNA) where: Base-Base interactions energy: -392.031 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.003 local terms energy: -148.318803 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -448.535148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.535148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.535148 (E_RNA) where: Base-Base interactions energy: -326.257 where: short stacking energy: -123.181 Base-Backbone interact. energy: 0.193 local terms energy: -123.023018 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -418.483521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.483521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.483521 (E_RNA) where: Base-Base interactions energy: -303.099 where: short stacking energy: -109.384 Base-Backbone interact. energy: 2.763 local terms energy: -118.147288 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -21.594 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: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -381.505807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.505807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.505807 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -103.773 Base-Backbone interact. energy: -0.142 local terms energy: -111.178935 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -24.050 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -273.781875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.781875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.781875 (E_RNA) where: Base-Base interactions energy: -171.178 where: short stacking energy: -55.240 Base-Backbone interact. energy: -0.403 local terms energy: -102.200939 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -5.746 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -135.130894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.130894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.130894 (E_RNA) where: Base-Base interactions energy: -59.789 where: short stacking energy: -30.792 Base-Backbone interact. energy: 2.662 local terms energy: -78.339038 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: 5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -571.098791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.098791 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.004 local terms energy: -165.098947 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.185 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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -563.847257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.847257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847257 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.575 local terms energy: -165.350656 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -547.716136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.716136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.716136 (E_RNA) where: Base-Base interactions energy: -387.077 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.007 local terms energy: -163.891277 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -548.361001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.361001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361001 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.001 local terms energy: -148.309434 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -49.485 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -531.969367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.969367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.969367 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.036 local terms energy: -145.875469 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -20.940 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -470.215261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.215261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.215261 (E_RNA) where: Base-Base interactions energy: -346.335 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.261 local terms energy: -123.619148 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -29.496 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: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -409.862726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.862726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.862726 (E_RNA) where: Base-Base interactions energy: -281.186 where: short stacking energy: -109.838 Base-Backbone interact. energy: -1.382 local terms energy: -127.459392 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -377.808654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.808654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.808654 (E_RNA) where: Base-Base interactions energy: -264.844 where: short stacking energy: -102.547 Base-Backbone interact. energy: -1.333 local terms energy: -111.631099 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -275.479556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.479556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.479556 (E_RNA) where: Base-Base interactions energy: -161.949 where: short stacking energy: -68.583 Base-Backbone interact. energy: -0.756 local terms energy: -114.952914 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -125.871507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.871507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.871507 (E_RNA) where: Base-Base interactions energy: -37.019 where: short stacking energy: -37.019 Base-Backbone interact. energy: -0.445 local terms energy: -89.187610 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -576.543572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.543572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.543572 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.003 local terms energy: -166.913347 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -567.023010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023010 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.002 local terms energy: -167.415525 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -553.950408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.950408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.950408 (E_RNA) where: Base-Base interactions energy: -396.035 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.182 local terms energy: -157.733546 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.206 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: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -533.932903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.932903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.932903 (E_RNA) where: Base-Base interactions energy: -389.981 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.720 local terms energy: -143.839771 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -540.457837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.457837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.457837 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.580 local terms energy: -151.028470 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -459.065733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.065733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.065733 (E_RNA) where: Base-Base interactions energy: -323.487 where: short stacking energy: -118.346 Base-Backbone interact. energy: -0.085 local terms energy: -135.493114 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -419.594099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.594099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.594099 (E_RNA) where: Base-Base interactions energy: -317.837 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.382 local terms energy: -101.375235 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -390.084884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.084884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.084884 (E_RNA) where: Base-Base interactions energy: -272.491 where: short stacking energy: -103.582 Base-Backbone interact. energy: 0.499 local terms energy: -118.092557 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -275.523314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.523314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.523314 (E_RNA) where: Base-Base interactions energy: -164.963 where: short stacking energy: -65.901 Base-Backbone interact. energy: 0.204 local terms energy: -110.764274 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -12.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -147.695558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.695558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.695558 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -47.818 Base-Backbone interact. energy: 0.055 local terms energy: -76.379800 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -566.059976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.059976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059976 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.089 local terms energy: -156.704210 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -565.292130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.292130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.292130 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.535 local terms energy: -160.972229 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.902 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: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -554.991765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.991765 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.069 local terms energy: -155.322136 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.971 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -533.117928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117928 (E_RNA) where: Base-Base interactions energy: -385.476 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.002 local terms energy: -148.646825 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -543.027949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.027949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.027949 (E_RNA) where: Base-Base interactions energy: -387.494 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.017 local terms energy: -155.517609 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -484.164565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.164565 (E_RNA) where: Base-Base interactions energy: -352.343 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.407 local terms energy: -132.624226 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -405.850511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.850511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.850511 (E_RNA) where: Base-Base interactions energy: -285.448 where: short stacking energy: -101.929 Base-Backbone interact. energy: -0.198 local terms energy: -120.204780 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -429.420414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.420414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.420414 (E_RNA) where: Base-Base interactions energy: -322.954 where: short stacking energy: -115.213 Base-Backbone interact. energy: 4.014 local terms energy: -110.480400 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -273.903135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.903135 (E_RNA) where: Base-Base interactions energy: -175.126 where: short stacking energy: -72.140 Base-Backbone interact. energy: -0.905 local terms energy: -97.871279 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -153.249453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.249453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.249453 (E_RNA) where: Base-Base interactions energy: -72.083 where: short stacking energy: -44.330 Base-Backbone interact. energy: -0.834 local terms energy: -80.453580 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: 4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -562.236896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236896 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.009 local terms energy: -153.950449 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.878 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: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -556.053945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.053945 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.003 local terms energy: -156.530424 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -549.721699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.721699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721699 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.440 local terms energy: -154.990132 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -50.068 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -555.927420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927420 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.067 local terms energy: -153.503874 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -532.174631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.174631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.174631 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.285 local terms energy: -137.907808 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -479.289517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.289517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.289517 (E_RNA) where: Base-Base interactions energy: -349.954 where: short stacking energy: -135.088 Base-Backbone interact. energy: -0.754 local terms energy: -128.580854 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -438.949303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.949303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.949303 (E_RNA) where: Base-Base interactions energy: -312.144 where: short stacking energy: -128.679 Base-Backbone interact. energy: -0.684 local terms energy: -126.122152 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -33.847 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: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -407.494029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.494029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.494029 (E_RNA) where: Base-Base interactions energy: -292.861 where: short stacking energy: -119.058 Base-Backbone interact. energy: 0.827 local terms energy: -115.459999 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -28.633 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: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -275.188791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.188791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.188791 (E_RNA) where: Base-Base interactions energy: -167.841 where: short stacking energy: -73.839 Base-Backbone interact. energy: -0.555 local terms energy: -107.111279 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -162.086408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.086408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.086408 (E_RNA) where: Base-Base interactions energy: -73.202 where: short stacking energy: -50.821 Base-Backbone interact. energy: -0.372 local terms energy: -88.512527 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -13.572 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: 388 Temperature: 0.900000 Total energy: -567.309144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.309144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309144 (E_RNA) where: Base-Base interactions energy: -405.702 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.013 local terms energy: -162.162049 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -560.892336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.892336 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.013 local terms energy: -155.969080 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -557.984311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.984311 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.000 local terms energy: -161.486191 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -540.169464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.169464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.169464 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.094 local terms energy: -145.903405 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -529.447975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.447975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.447975 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -145.867 Base-Backbone interact. energy: -0.059 local terms energy: -147.822601 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -482.242175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.242175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.242175 (E_RNA) where: Base-Base interactions energy: -347.689 where: short stacking energy: -128.899 Base-Backbone interact. energy: -0.737 local terms energy: -133.815707 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -414.186806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.186806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.186806 (E_RNA) where: Base-Base interactions energy: -302.669 where: short stacking energy: -116.917 Base-Backbone interact. energy: 1.460 local terms energy: -112.978224 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -420.506687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.506687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.506687 (E_RNA) where: Base-Base interactions energy: -294.606 where: short stacking energy: -119.552 Base-Backbone interact. energy: -0.478 local terms energy: -125.421978 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -33.344 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -273.132696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.132696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.132696 (E_RNA) where: Base-Base interactions energy: -171.129 where: short stacking energy: -76.229 Base-Backbone interact. energy: -0.637 local terms energy: -101.366325 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -134.720198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.720198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.720198 (E_RNA) where: Base-Base interactions energy: -48.178 where: short stacking energy: -30.169 Base-Backbone interact. energy: 0.783 local terms energy: -87.506069 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: 6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -566.881808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.881808 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.001 local terms energy: -154.778904 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -567.700563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.700563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.700563 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.003 local terms energy: -163.097244 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -555.997648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.997648 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.046 local terms energy: -153.801930 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -553.902294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.902294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.902294 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.002 local terms energy: -155.790046 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -533.959423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.959423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.959423 (E_RNA) where: Base-Base interactions energy: -381.165 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.003 local terms energy: -152.791108 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -47.234 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -468.148096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.148096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.148096 (E_RNA) where: Base-Base interactions energy: -343.092 where: short stacking energy: -127.103 Base-Backbone interact. energy: 3.002 local terms energy: -128.057425 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -419.538338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.538338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.538338 (E_RNA) where: Base-Base interactions energy: -302.751 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.271 local terms energy: -116.516474 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -31.625 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: 389 Temperature: 1.250000 Total energy: -401.426896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.426896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.426896 (E_RNA) where: Base-Base interactions energy: -288.123 where: short stacking energy: -104.294 Base-Backbone interact. energy: 0.381 local terms energy: -113.684546 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -30.142 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -261.135425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.135425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.135425 (E_RNA) where: Base-Base interactions energy: -161.600 where: short stacking energy: -70.176 Base-Backbone interact. energy: -0.192 local terms energy: -99.343273 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -123.271670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.271670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.271670 (E_RNA) where: Base-Base interactions energy: -45.339 where: short stacking energy: -37.770 Base-Backbone interact. energy: 1.300 local terms energy: -79.232236 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -561.056077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.056077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.056077 (E_RNA) where: Base-Base interactions energy: -399.922 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.050 local terms energy: -161.084623 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -554.604754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.604754 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.125 local terms energy: -150.733503 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.739 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -552.766526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.766526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.766526 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.569 local terms energy: -163.341991 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.727 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -549.269784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.269784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269784 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.061 local terms energy: -150.988937 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.323 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: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -520.697424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.697424 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.412 local terms energy: -150.492313 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -479.843335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.843335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.843335 (E_RNA) where: Base-Base interactions energy: -343.760 where: short stacking energy: -131.523 Base-Backbone interact. energy: 0.450 local terms energy: -136.584878 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -392.960138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.960138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.960138 (E_RNA) where: Base-Base interactions energy: -274.495 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.557 local terms energy: -117.908168 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -24.173 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -423.155870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.155870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.155870 (E_RNA) where: Base-Base interactions energy: -305.521 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.325 local terms energy: -117.310438 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -18.149 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -296.765303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.765303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.765303 (E_RNA) where: Base-Base interactions energy: -188.380 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.809 local terms energy: -107.576053 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -122.698855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.698855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.698855 (E_RNA) where: Base-Base interactions energy: -44.211 where: short stacking energy: -30.394 Base-Backbone interact. energy: -0.669 local terms energy: -77.818692 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -564.320540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.320540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.320540 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.004 local terms energy: -163.722910 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -563.944530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.944530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944530 (E_RNA) where: Base-Base interactions energy: -404.513 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.575 local terms energy: -158.856886 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -556.812121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812121 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.634 local terms energy: -153.706067 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.825 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: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -544.930593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.930593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.930593 (E_RNA) where: Base-Base interactions energy: -387.728 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.251 local terms energy: -156.951867 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -25.212 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: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -536.740181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.740181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.740181 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -156.866 Base-Backbone interact. energy: 0.584 local terms energy: -153.987185 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -22.101 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: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -480.049335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.049335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.049335 (E_RNA) where: Base-Base interactions energy: -363.227 where: short stacking energy: -144.269 Base-Backbone interact. energy: 4.257 local terms energy: -121.079284 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -35.933 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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -396.961262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.961262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.961262 (E_RNA) where: Base-Base interactions energy: -286.602 where: short stacking energy: -101.109 Base-Backbone interact. energy: -0.013 local terms energy: -110.346562 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -389.183545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.183545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.183545 (E_RNA) where: Base-Base interactions energy: -272.183 where: short stacking energy: -104.571 Base-Backbone interact. energy: -0.390 local terms energy: -116.610566 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -286.885687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.885687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.885687 (E_RNA) where: Base-Base interactions energy: -179.788 where: short stacking energy: -72.619 Base-Backbone interact. energy: -1.013 local terms energy: -106.085000 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -116.017062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.017062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.017062 (E_RNA) where: Base-Base interactions energy: -36.255 where: short stacking energy: -23.870 Base-Backbone interact. energy: -0.828 local terms energy: -78.934528 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: 1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -573.612777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612777 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.014 local terms energy: -163.004176 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -565.668809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.668809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.668809 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.006 local terms energy: -152.552636 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.501 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: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -548.108662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.108662 (E_RNA) where: Base-Base interactions energy: -393.093 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.003 local terms energy: -155.345980 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -540.560092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.560092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560092 (E_RNA) where: Base-Base interactions energy: -384.064 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.007 local terms energy: -156.489158 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -523.884629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.884629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.884629 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -144.548 Base-Backbone interact. energy: -0.372 local terms energy: -136.444991 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -462.571240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.571240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571240 (E_RNA) where: Base-Base interactions energy: -332.178 where: short stacking energy: -129.423 Base-Backbone interact. energy: -0.584 local terms energy: -129.809322 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -405.930080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.930080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.930080 (E_RNA) where: Base-Base interactions energy: -290.717 where: short stacking energy: -107.529 Base-Backbone interact. energy: -0.019 local terms energy: -115.194677 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -411.726969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.726969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.726969 (E_RNA) where: Base-Base interactions energy: -294.801 where: short stacking energy: -99.820 Base-Backbone interact. energy: -1.836 local terms energy: -115.089794 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -295.635343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.635343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.635343 (E_RNA) where: Base-Base interactions energy: -191.731 where: short stacking energy: -69.171 Base-Backbone interact. energy: -0.476 local terms energy: -103.428554 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -145.235062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.235062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.235062 (E_RNA) where: Base-Base interactions energy: -56.193 where: short stacking energy: -28.928 Base-Backbone interact. energy: 0.030 local terms energy: -89.071541 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: 3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -573.449189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.449189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.449189 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.157 local terms energy: -156.029894 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -561.110209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.110209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.110209 (E_RNA) where: Base-Base interactions energy: -396.679 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.002 local terms energy: -165.062603 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -547.743981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.743981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.743981 (E_RNA) where: Base-Base interactions energy: -393.270 where: short stacking energy: -162.797 Base-Backbone interact. energy: 0.303 local terms energy: -154.776586 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -539.412690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.412690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.412690 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.008 local terms energy: -152.285533 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -533.640274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.640274 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.047 local terms energy: -158.507172 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -413.925860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.925860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.925860 (E_RNA) where: Base-Base interactions energy: -284.628 where: short stacking energy: -113.800 Base-Backbone interact. energy: -0.046 local terms energy: -129.251437 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -439.385052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.385052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.385052 (E_RNA) where: Base-Base interactions energy: -318.904 where: short stacking energy: -113.818 Base-Backbone interact. energy: -0.020 local terms energy: -121.954884 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -409.107407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.107407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.107407 (E_RNA) where: Base-Base interactions energy: -286.797 where: short stacking energy: -110.018 Base-Backbone interact. energy: 1.672 local terms energy: -123.982825 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -323.264404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.264404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.264404 (E_RNA) where: Base-Base interactions energy: -212.418 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.396 local terms energy: -110.450306 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -19.437 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: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -137.526573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.526573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.526573 (E_RNA) where: Base-Base interactions energy: -43.268 where: short stacking energy: -29.966 Base-Backbone interact. energy: -0.131 local terms energy: -94.437382 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -567.665969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.665969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.665969 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.005 local terms energy: -163.806005 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.223 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: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -566.440573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.440573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440573 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.011 local terms energy: -164.098254 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -51.840 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -536.970085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.970085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.970085 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.006 local terms energy: -151.762058 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -22.399 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: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -541.032079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.032079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.032079 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.008 local terms energy: -156.555584 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.275 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: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -525.749889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.749889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.749889 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.124 local terms energy: -138.401320 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -401.787377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.787377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.787377 (E_RNA) where: Base-Base interactions energy: -288.108 where: short stacking energy: -107.269 Base-Backbone interact. energy: -0.173 local terms energy: -113.506190 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -463.559028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.559028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.559028 (E_RNA) where: Base-Base interactions energy: -333.577 where: short stacking energy: -122.165 Base-Backbone interact. energy: 0.738 local terms energy: -131.057781 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -430.331306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.331306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.331306 (E_RNA) where: Base-Base interactions energy: -293.404 where: short stacking energy: -115.144 Base-Backbone interact. energy: -1.180 local terms energy: -135.747489 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -30.545 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -334.384971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.384971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.384971 (E_RNA) where: Base-Base interactions energy: -220.206 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.990 local terms energy: -113.189408 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -23.962 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -129.676489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.676489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.676489 (E_RNA) where: Base-Base interactions energy: -49.740 where: short stacking energy: -37.143 Base-Backbone interact. energy: -0.751 local terms energy: -79.185978 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -569.789021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.789021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.789021 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.008 local terms energy: -160.083523 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -562.044092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.044092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.044092 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.019 local terms energy: -158.872567 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -553.158140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.158140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.158140 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.011 local terms energy: -156.979576 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -548.404559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.404559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.404559 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.002 local terms energy: -153.414432 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -544.717626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.717626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.717626 (E_RNA) where: Base-Base interactions energy: -388.499 where: short stacking energy: -157.314 Base-Backbone interact. energy: 0.225 local terms energy: -156.443744 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -475.585910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.585910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.585910 (E_RNA) where: Base-Base interactions energy: -342.691 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.805 local terms energy: -132.090021 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -404.560400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.560400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.560400 (E_RNA) where: Base-Base interactions energy: -288.071 where: short stacking energy: -109.126 Base-Backbone interact. energy: 0.598 local terms energy: -117.087568 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -434.294169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.294169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.294169 (E_RNA) where: Base-Base interactions energy: -309.900 where: short stacking energy: -126.246 Base-Backbone interact. energy: -0.519 local terms energy: -123.875067 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -324.881551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.881551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.881551 (E_RNA) where: Base-Base interactions energy: -202.890 where: short stacking energy: -80.539 Base-Backbone interact. energy: -0.360 local terms energy: -121.875941 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -137.038047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.038047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.038047 (E_RNA) where: Base-Base interactions energy: -63.357 where: short stacking energy: -42.789 Base-Backbone interact. energy: 1.067 local terms energy: -74.748233 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -567.620952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620952 (E_RNA) where: Base-Base interactions energy: -403.428 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.001 local terms energy: -164.804625 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -563.123149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.123149 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.002 local terms energy: -159.814023 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.156 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -563.896714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.896714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.896714 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.002 local terms energy: -164.025568 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -541.204128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.204128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.204128 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.290 local terms energy: -143.095241 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.521 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: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -532.948185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.948185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.948185 (E_RNA) where: Base-Base interactions energy: -375.411 where: short stacking energy: -144.371 Base-Backbone interact. energy: 0.233 local terms energy: -157.770194 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -476.792429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.792429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.792429 (E_RNA) where: Base-Base interactions energy: -339.832 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.384 local terms energy: -137.278184 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -432.352580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.352580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.352580 (E_RNA) where: Base-Base interactions energy: -317.175 where: short stacking energy: -118.225 Base-Backbone interact. energy: 0.392 local terms energy: -115.868468 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -390.705221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.705221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.705221 (E_RNA) where: Base-Base interactions energy: -263.217 where: short stacking energy: -100.901 Base-Backbone interact. energy: 0.974 local terms energy: -128.462021 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -29.170 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -325.774511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.774511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.774511 (E_RNA) where: Base-Base interactions energy: -205.971 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.062 local terms energy: -120.639978 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -129.837388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.837388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.837388 (E_RNA) where: Base-Base interactions energy: -65.003 where: short stacking energy: -30.579 Base-Backbone interact. energy: 0.793 local terms energy: -65.627712 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: 7.102 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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -561.723690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.723690 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.012 local terms energy: -152.552367 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -554.045685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.045685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.045685 (E_RNA) where: Base-Base interactions energy: -391.936 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.003 local terms energy: -162.106225 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.966 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: 397 Temperature: 1.000000 Total energy: -557.239878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.239878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.239878 (E_RNA) where: Base-Base interactions energy: -392.613 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.009 local terms energy: -164.617346 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.468 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: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -532.055872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.055872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055872 (E_RNA) where: Base-Base interactions energy: -384.362 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.006 local terms energy: -147.688075 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.482 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -549.571184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.571184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.571184 (E_RNA) where: Base-Base interactions energy: -393.320 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.008 local terms energy: -156.242686 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -447.435440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.435440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.435440 (E_RNA) where: Base-Base interactions energy: -316.905 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.271 local terms energy: -130.260258 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -32.085 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -456.608515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.608515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.608515 (E_RNA) where: Base-Base interactions energy: -333.861 where: short stacking energy: -127.334 Base-Backbone interact. energy: -0.130 local terms energy: -123.022359 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -14.614 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: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -401.325577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.325577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.325577 (E_RNA) where: Base-Base interactions energy: -295.340 where: short stacking energy: -114.531 Base-Backbone interact. energy: 2.549 local terms energy: -108.534633 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -313.881075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.881075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.881075 (E_RNA) where: Base-Base interactions energy: -204.741 where: short stacking energy: -86.944 Base-Backbone interact. energy: 1.362 local terms energy: -110.502331 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -14.103 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -117.436298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.436298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.436298 (E_RNA) where: Base-Base interactions energy: -31.341 where: short stacking energy: -22.128 Base-Backbone interact. energy: -0.542 local terms energy: -85.552834 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: 3.737 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -564.216514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.216514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.216514 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.009 local terms energy: -155.235289 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -22.598 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -562.805829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.805829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805829 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.006 local terms energy: -170.557406 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -555.794767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.794767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.794767 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.011 local terms energy: -156.806212 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -534.347840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.347840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.347840 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.003 local terms energy: -146.215564 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -535.971339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.971339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971339 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.315 local terms energy: -150.641004 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -25.586 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -424.026499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.026499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.026499 (E_RNA) where: Base-Base interactions energy: -305.159 where: short stacking energy: -110.635 Base-Backbone interact. energy: -0.599 local terms energy: -118.267764 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -444.910595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.910595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.910595 (E_RNA) where: Base-Base interactions energy: -322.485 where: short stacking energy: -117.535 Base-Backbone interact. energy: 1.460 local terms energy: -123.886062 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -388.197559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.197559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.197559 (E_RNA) where: Base-Base interactions energy: -279.206 where: short stacking energy: -102.194 Base-Backbone interact. energy: -0.544 local terms energy: -108.447134 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -312.630574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.630574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.630574 (E_RNA) where: Base-Base interactions energy: -201.193 where: short stacking energy: -82.508 Base-Backbone interact. energy: -0.046 local terms energy: -111.392118 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -15.643 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: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -124.485164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.485164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.485164 (E_RNA) where: Base-Base interactions energy: -43.313 where: short stacking energy: -29.127 Base-Backbone interact. energy: 0.557 local terms energy: -81.728849 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: 4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -571.230369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.230369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230369 (E_RNA) where: Base-Base interactions energy: -413.211 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.157 local terms energy: -158.151494 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -571.422930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.422930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.422930 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.585 local terms energy: -169.239145 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -557.955057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.955057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.955057 (E_RNA) where: Base-Base interactions energy: -393.602 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.003 local terms energy: -164.349458 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.588 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: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -554.373199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373199 (E_RNA) where: Base-Base interactions energy: -399.039 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.001 local terms energy: -155.332948 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.446 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -535.271558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.271558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.271558 (E_RNA) where: Base-Base interactions energy: -385.171 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.615 local terms energy: -149.485280 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -473.548706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.548706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.548706 (E_RNA) where: Base-Base interactions energy: -336.680 where: short stacking energy: -124.597 Base-Backbone interact. energy: -0.976 local terms energy: -135.892236 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -416.268878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.268878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.268878 (E_RNA) where: Base-Base interactions energy: -294.790 where: short stacking energy: -104.534 Base-Backbone interact. energy: -0.034 local terms energy: -121.445057 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -380.891180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.891180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.891180 (E_RNA) where: Base-Base interactions energy: -273.715 where: short stacking energy: -99.024 Base-Backbone interact. energy: 5.502 local terms energy: -112.677816 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -316.853839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.853839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.853839 (E_RNA) where: Base-Base interactions energy: -208.507 where: short stacking energy: -86.538 Base-Backbone interact. energy: -0.386 local terms energy: -107.959964 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -127.269470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.269470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.269470 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -29.929 Base-Backbone interact. energy: 0.656 local terms energy: -94.375679 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -566.778545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.778545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778545 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.047 local terms energy: -164.530500 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.869 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: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -563.322028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322028 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.001 local terms energy: -164.992275 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -551.964773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.964773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.964773 (E_RNA) where: Base-Base interactions energy: -390.057 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.154 local terms energy: -161.754238 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -527.758219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.758219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.758219 (E_RNA) where: Base-Base interactions energy: -380.269 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.929 local terms energy: -147.075922 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -544.086919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.086919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086919 (E_RNA) where: Base-Base interactions energy: -384.145 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.006 local terms energy: -159.936056 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -464.094164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.094164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.094164 (E_RNA) where: Base-Base interactions energy: -330.029 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.483 local terms energy: -133.582259 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -437.337643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.337643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.337643 (E_RNA) where: Base-Base interactions energy: -305.107 where: short stacking energy: -111.870 Base-Backbone interact. energy: 1.120 local terms energy: -133.350971 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -32.046 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -382.748948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.748948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.748948 (E_RNA) where: Base-Base interactions energy: -261.829 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.932 local terms energy: -119.987596 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -21.791 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -320.797288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.797288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.797288 (E_RNA) where: Base-Base interactions energy: -213.044 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.323 local terms energy: -107.781874 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -125.707954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.707954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.707954 (E_RNA) where: Base-Base interactions energy: -45.179 where: short stacking energy: -36.884 Base-Backbone interact. energy: -1.242 local terms energy: -81.937027 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: 2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -567.141569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141569 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.012 local terms energy: -157.963729 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.761 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -561.388125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.388125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.388125 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.011 local terms energy: -153.557965 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -52.040 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -544.443318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.443318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.443318 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.123 local terms energy: -155.549024 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -548.562484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.562484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562484 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.009 local terms energy: -151.641014 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -538.218962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.218962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.218962 (E_RNA) where: Base-Base interactions energy: -384.354 where: short stacking energy: -141.944 Base-Backbone interact. energy: -0.213 local terms energy: -153.927560 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -478.078254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.078254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.078254 (E_RNA) where: Base-Base interactions energy: -345.840 where: short stacking energy: -133.516 Base-Backbone interact. energy: 1.365 local terms energy: -133.602737 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -442.919957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.919957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.919957 (E_RNA) where: Base-Base interactions energy: -312.042 where: short stacking energy: -112.692 Base-Backbone interact. energy: 1.531 local terms energy: -132.408829 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -386.611109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.611109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.611109 (E_RNA) where: Base-Base interactions energy: -275.374 where: short stacking energy: -106.597 Base-Backbone interact. energy: -0.887 local terms energy: -110.350862 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -21.307 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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -314.135085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.135085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.135085 (E_RNA) where: Base-Base interactions energy: -190.753 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.180 local terms energy: -123.202700 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -138.816461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.816461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.816461 (E_RNA) where: Base-Base interactions energy: -50.475 where: short stacking energy: -45.729 Base-Backbone interact. energy: -0.177 local terms energy: -90.976892 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -557.155754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.155754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.155754 (E_RNA) where: Base-Base interactions energy: -404.054 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.002 local terms energy: -153.100561 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.395 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -564.913675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.913675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913675 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.005 local terms energy: -162.921921 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -565.443930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.443930 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.000 local terms energy: -154.234787 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -546.820102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820102 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.001 local terms energy: -156.798474 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -531.289384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.289384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.289384 (E_RNA) where: Base-Base interactions energy: -379.657 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.015 local terms energy: -151.897154 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.656 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: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -497.457850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.457850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457850 (E_RNA) where: Base-Base interactions energy: -351.025 where: short stacking energy: -141.451 Base-Backbone interact. energy: 1.648 local terms energy: -148.080629 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.563 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -434.693454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.693454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.693454 (E_RNA) where: Base-Base interactions energy: -311.576 where: short stacking energy: -122.145 Base-Backbone interact. energy: 2.552 local terms energy: -125.669569 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -388.487719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.487719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.487719 (E_RNA) where: Base-Base interactions energy: -272.596 where: short stacking energy: -97.839 Base-Backbone interact. energy: -1.013 local terms energy: -114.879059 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -28.725 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: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -333.753671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.753671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.753671 (E_RNA) where: Base-Base interactions energy: -219.639 where: short stacking energy: -101.014 Base-Backbone interact. energy: -0.481 local terms energy: -113.720417 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -121.259858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.259858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.259858 (E_RNA) where: Base-Base interactions energy: -31.704 where: short stacking energy: -22.350 Base-Backbone interact. energy: 0.561 local terms energy: -90.116632 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: 1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -563.086476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.086476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086476 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.013 local terms energy: -157.206957 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -558.498490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498490 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.001 local terms energy: -164.524868 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -556.206828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206828 (E_RNA) where: Base-Base interactions energy: -394.228 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.001 local terms energy: -161.976968 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -536.208260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.208260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.208260 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.318 local terms energy: -151.719737 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.114 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: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -533.905435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.905435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.905435 (E_RNA) where: Base-Base interactions energy: -374.744 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.002 local terms energy: -159.159308 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.709 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -496.478055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.478055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.478055 (E_RNA) where: Base-Base interactions energy: -359.663 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.543 local terms energy: -136.272001 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -430.367895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.367895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.367895 (E_RNA) where: Base-Base interactions energy: -304.376 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.374 local terms energy: -125.617972 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -350.361533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.361533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.361533 (E_RNA) where: Base-Base interactions energy: -238.541 where: short stacking energy: -106.884 Base-Backbone interact. energy: 0.114 local terms energy: -111.934562 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -365.228194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228194 (E_RNA) where: Base-Base interactions energy: -246.246 where: short stacking energy: -93.578 Base-Backbone interact. energy: 0.037 local terms energy: -119.019188 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -20.304 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: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -148.197944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.197944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.197944 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -31.575 Base-Backbone interact. energy: -1.187 local terms energy: -81.623973 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -8.638 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: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -566.974206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974206 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.157 local terms energy: -165.368739 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.092 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: 404 Temperature: 0.950000 Total energy: -558.393087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.393087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393087 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.576 local terms energy: -156.184918 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.444 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -549.887199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.887199 (E_RNA) where: Base-Base interactions energy: -393.418 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.293 local terms energy: -156.175500 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -533.773416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.773416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.773416 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.126 local terms energy: -147.922848 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -44.137 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -546.913477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913477 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.010 local terms energy: -156.198246 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -50.053 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -492.673049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.673049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.673049 (E_RNA) where: Base-Base interactions energy: -366.525 where: short stacking energy: -139.830 Base-Backbone interact. energy: -0.526 local terms energy: -125.621737 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -446.273314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.273314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.273314 (E_RNA) where: Base-Base interactions energy: -313.731 where: short stacking energy: -115.916 Base-Backbone interact. energy: -1.989 local terms energy: -130.942802 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -346.665188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.665188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.665188 (E_RNA) where: Base-Base interactions energy: -225.285 where: short stacking energy: -89.953 Base-Backbone interact. energy: -0.580 local terms energy: -121.167736 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -355.772869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.772869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.772869 (E_RNA) where: Base-Base interactions energy: -248.415 where: short stacking energy: -92.069 Base-Backbone interact. energy: 6.052 local terms energy: -113.408917 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -131.017656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.017656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.017656 (E_RNA) where: Base-Base interactions energy: -64.205 where: short stacking energy: -40.884 Base-Backbone interact. energy: -0.376 local terms energy: -66.436450 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -566.601781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.601781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.601781 (E_RNA) where: Base-Base interactions energy: -399.940 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.001 local terms energy: -166.660446 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -553.059453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.059453 (E_RNA) where: Base-Base interactions energy: -399.875 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.577 local terms energy: -153.616051 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -549.243362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.243362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.243362 (E_RNA) where: Base-Base interactions energy: -390.810 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.007 local terms energy: -158.426369 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -540.792402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.792402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.792402 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.002 local terms energy: -155.987233 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.429 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: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -531.623726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.623726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.623726 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.405 local terms energy: -155.110584 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.931 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: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -458.569822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.569822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.569822 (E_RNA) where: Base-Base interactions energy: -332.100 where: short stacking energy: -126.314 Base-Backbone interact. energy: -0.796 local terms energy: -125.673767 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -32.940 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -473.290304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.290304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.290304 (E_RNA) where: Base-Base interactions energy: -342.093 where: short stacking energy: -125.759 Base-Backbone interact. energy: 2.470 local terms energy: -133.666981 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -372.897324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.897324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.897324 (E_RNA) where: Base-Base interactions energy: -262.667 where: short stacking energy: -97.795 Base-Backbone interact. energy: -0.565 local terms energy: -109.664678 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -328.503267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.503267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.503267 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.178 local terms energy: -100.180986 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -22.903 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -126.949613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.949613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.949613 (E_RNA) where: Base-Base interactions energy: -60.394 where: short stacking energy: -40.910 Base-Backbone interact. energy: 0.294 local terms energy: -70.378223 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -13.665 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: 3.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -569.388194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.388194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388194 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.001 local terms energy: -154.368405 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.402 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: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -561.302143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.302143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.302143 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.126 local terms energy: -153.985682 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -561.515903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515903 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.001 local terms energy: -162.840191 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -536.085362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.085362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.085362 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.031 local terms energy: -151.307033 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -537.954530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.954530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.954530 (E_RNA) where: Base-Base interactions energy: -395.780 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.029 local terms energy: -142.145741 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -455.081318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.081318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.081318 (E_RNA) where: Base-Base interactions energy: -324.178 where: short stacking energy: -121.950 Base-Backbone interact. energy: -1.992 local terms energy: -128.911727 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -32.313 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -452.561966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.561966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.561966 (E_RNA) where: Base-Base interactions energy: -330.776 where: short stacking energy: -124.055 Base-Backbone interact. energy: 0.024 local terms energy: -121.809361 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -353.682925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.682925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.682925 (E_RNA) where: Base-Base interactions energy: -249.733 where: short stacking energy: -95.913 Base-Backbone interact. energy: -1.094 local terms energy: -103.936317 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -286.964209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.964209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.964209 (E_RNA) where: Base-Base interactions energy: -192.703 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.368 local terms energy: -93.892803 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -143.934594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.934594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.934594 (E_RNA) where: Base-Base interactions energy: -65.493 where: short stacking energy: -37.136 Base-Backbone interact. energy: -0.309 local terms energy: -78.132995 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: 2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -573.441870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441870 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.004 local terms energy: -172.747847 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.323 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: 407 Temperature: 0.950000 Total energy: -554.522047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.522047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.522047 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.001 local terms energy: -154.482283 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -47.589 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -544.260960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.260960 (E_RNA) where: Base-Base interactions energy: -382.657 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.002 local terms energy: -161.602288 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.251 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -541.434063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.434063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.434063 (E_RNA) where: Base-Base interactions energy: -403.840 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.004 local terms energy: -137.590623 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.856 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: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -529.426510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.426510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426510 (E_RNA) where: Base-Base interactions energy: -388.225 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.205 local terms energy: -145.404443 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.262 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: 4.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -476.446569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.446569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.446569 (E_RNA) where: Base-Base interactions energy: -342.955 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.545 local terms energy: -132.946275 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.287 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -425.868910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.868910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.868910 (E_RNA) where: Base-Base interactions energy: -304.498 where: short stacking energy: -117.728 Base-Backbone interact. energy: 0.236 local terms energy: -121.606949 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -30.638 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: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -370.681099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.681099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.681099 (E_RNA) where: Base-Base interactions energy: -256.234 where: short stacking energy: -106.187 Base-Backbone interact. energy: 0.106 local terms energy: -114.553690 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -282.521280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.521280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521280 (E_RNA) where: Base-Base interactions energy: -180.562 where: short stacking energy: -79.131 Base-Backbone interact. energy: 0.933 local terms energy: -102.893044 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -19.292 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -137.482432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.482432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.482432 (E_RNA) where: Base-Base interactions energy: -57.056 where: short stacking energy: -41.366 Base-Backbone interact. energy: 0.185 local terms energy: -80.611443 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -566.921061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921061 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.409 local terms energy: -166.853641 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -544.449689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.449689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.449689 (E_RNA) where: Base-Base interactions energy: -393.163 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.174 local terms energy: -151.112988 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -553.140022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.140022 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.006 local terms energy: -158.462236 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -539.672096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.672096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672096 (E_RNA) where: Base-Base interactions energy: -385.198 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.130 local terms energy: -154.343805 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -545.594504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.594504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.594504 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.010 local terms energy: -150.261419 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -466.367145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.367145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.367145 (E_RNA) where: Base-Base interactions energy: -344.081 where: short stacking energy: -127.861 Base-Backbone interact. energy: -1.172 local terms energy: -121.113800 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -387.008588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.008588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.008588 (E_RNA) where: Base-Base interactions energy: -269.827 where: short stacking energy: -103.519 Base-Backbone interact. energy: 0.776 local terms energy: -119.169635 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -455.723142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.723142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.723142 (E_RNA) where: Base-Base interactions energy: -330.604 where: short stacking energy: -119.931 Base-Backbone interact. energy: -1.388 local terms energy: -123.730538 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -34.881 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: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -297.835130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.835130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.835130 (E_RNA) where: Base-Base interactions energy: -194.777 where: short stacking energy: -85.158 Base-Backbone interact. energy: 0.131 local terms energy: -103.380286 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -128.389735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.389735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.389735 (E_RNA) where: Base-Base interactions energy: -42.004 where: short stacking energy: -41.136 Base-Backbone interact. energy: 1.362 local terms energy: -87.747901 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -572.161135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.161135 (E_RNA) where: Base-Base interactions energy: -406.332 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.002 local terms energy: -165.827204 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -566.813288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.813288 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.005 local terms energy: -160.007195 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -28.000 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: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -550.142030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.142030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.142030 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.157 local terms energy: -150.308968 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.036 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -546.255570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.255570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.255570 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.043 local terms energy: -148.742670 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -533.449336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.449336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.449336 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.008 local terms energy: -146.140753 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -45.592 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: 409 Temperature: 1.150000 Total energy: -464.706218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.706218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.706218 (E_RNA) where: Base-Base interactions energy: -330.903 where: short stacking energy: -125.041 Base-Backbone interact. energy: -1.286 local terms energy: -132.517554 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -414.495297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.495297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.495297 (E_RNA) where: Base-Base interactions energy: -291.208 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.410 local terms energy: -122.876867 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -24.689 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: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -445.633699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.633699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.633699 (E_RNA) where: Base-Base interactions energy: -328.904 where: short stacking energy: -122.935 Base-Backbone interact. energy: -2.077 local terms energy: -114.652070 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -292.229218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.229218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.229218 (E_RNA) where: Base-Base interactions energy: -197.216 where: short stacking energy: -70.043 Base-Backbone interact. energy: -0.652 local terms energy: -94.361586 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -11.208 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: 409 Temperature: 1.350000 Total energy: -126.395951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.395951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.395951 (E_RNA) where: Base-Base interactions energy: -43.717 where: short stacking energy: -36.747 Base-Backbone interact. energy: -1.052 local terms energy: -81.627361 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: 12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -566.883035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.883035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.883035 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.251 local terms energy: -150.260007 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -561.600034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.600034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.600034 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.220 local terms energy: -152.566994 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -550.854973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.854973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.854973 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.001 local terms energy: -152.809095 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -23.840 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: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -545.827912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.827912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.827912 (E_RNA) where: Base-Base interactions energy: -389.846 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.027 local terms energy: -155.955507 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -540.495427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.495427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.495427 (E_RNA) where: Base-Base interactions energy: -392.034 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.005 local terms energy: -148.456353 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -457.369272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.369272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.369272 (E_RNA) where: Base-Base interactions energy: -322.115 where: short stacking energy: -129.737 Base-Backbone interact. energy: -1.036 local terms energy: -134.217924 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -431.134273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.134273 (E_RNA) where: Base-Base interactions energy: -309.862 where: short stacking energy: -115.284 Base-Backbone interact. energy: 1.236 local terms energy: -122.507898 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -415.100040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.100040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.100040 (E_RNA) where: Base-Base interactions energy: -300.355 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.558 local terms energy: -114.186827 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -147.420929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.420929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.420929 (E_RNA) where: Base-Base interactions energy: -49.129 where: short stacking energy: -44.668 Base-Backbone interact. energy: -0.371 local terms energy: -97.920434 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -3.044 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -294.745809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745809 (E_RNA) where: Base-Base interactions energy: -194.783 where: short stacking energy: -81.462 Base-Backbone interact. energy: -0.031 local terms energy: -100.409474 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -555.574429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.574429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574429 (E_RNA) where: Base-Base interactions energy: -388.079 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.000 local terms energy: -168.401960 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -550.695813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.695813 (E_RNA) where: Base-Base interactions energy: -390.321 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.047 local terms energy: -160.327258 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.246 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: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -545.626946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626946 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.042 local terms energy: -162.091175 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -538.504072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.504072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.504072 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.139 local terms energy: -157.785181 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -15.146 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -540.033676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.033676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.033676 (E_RNA) where: Base-Base interactions energy: -378.238 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.003 local terms energy: -161.856432 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -453.665100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.665100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.665100 (E_RNA) where: Base-Base interactions energy: -324.152 where: short stacking energy: -126.382 Base-Backbone interact. energy: -0.519 local terms energy: -128.994408 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -451.829494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.829494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.829494 (E_RNA) where: Base-Base interactions energy: -327.945 where: short stacking energy: -123.437 Base-Backbone interact. energy: 2.602 local terms energy: -126.487103 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -394.695390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.695390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.695390 (E_RNA) where: Base-Base interactions energy: -275.615 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.573 local terms energy: -118.575695 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -143.707557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.707557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.707557 (E_RNA) where: Base-Base interactions energy: -50.047 where: short stacking energy: -48.931 Base-Backbone interact. energy: 0.175 local terms energy: -96.433522 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -306.948579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.948579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948579 (E_RNA) where: Base-Base interactions energy: -189.545 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.393 local terms energy: -117.010707 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -27.545 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -568.451840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.451840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451840 (E_RNA) where: Base-Base interactions energy: -402.744 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.001 local terms energy: -165.706510 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -20.389 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: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -548.161123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.161123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161123 (E_RNA) where: Base-Base interactions energy: -388.517 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.003 local terms energy: -159.641430 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -551.317851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.317851 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.439 local terms energy: -164.992057 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -46.976 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -539.064903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.064903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.064903 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.419 local terms energy: -144.802646 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -532.995827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.995827 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.515 local terms energy: -144.449634 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -24.894 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: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -459.554927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.554927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.554927 (E_RNA) where: Base-Base interactions energy: -323.617 where: short stacking energy: -128.020 Base-Backbone interact. energy: -0.919 local terms energy: -135.018673 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -477.043949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.043949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.043949 (E_RNA) where: Base-Base interactions energy: -344.330 where: short stacking energy: -131.906 Base-Backbone interact. energy: 2.081 local terms energy: -134.794964 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -36.694 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -414.222830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.222830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.222830 (E_RNA) where: Base-Base interactions energy: -287.918 where: short stacking energy: -111.392 Base-Backbone interact. energy: 0.061 local terms energy: -126.365609 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -360.464144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.464144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.464144 (E_RNA) where: Base-Base interactions energy: -243.433 where: short stacking energy: -105.868 Base-Backbone interact. energy: -0.121 local terms energy: -116.910644 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -134.092341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.092341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.092341 (E_RNA) where: Base-Base interactions energy: -46.854 where: short stacking energy: -43.538 Base-Backbone interact. energy: -0.944 local terms energy: -86.293929 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -575.154300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.154300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.154300 (E_RNA) where: Base-Base interactions energy: -409.895 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.041 local terms energy: -165.217802 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -51.437 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: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -554.380480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380480 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.002 local terms energy: -149.450739 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -546.461433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.461433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.461433 (E_RNA) where: Base-Base interactions energy: -385.968 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.053 local terms energy: -160.582394 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -544.384273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.384273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.384273 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.008 local terms energy: -151.071197 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -542.098013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.098013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098013 (E_RNA) where: Base-Base interactions energy: -389.503 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.005 local terms energy: -152.589368 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -495.807394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.807394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.807394 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -128.605 Base-Backbone interact. energy: -2.165 local terms energy: -142.579395 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -34.113 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -449.689370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.689370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.689370 (E_RNA) where: Base-Base interactions energy: -332.943 where: short stacking energy: -127.651 Base-Backbone interact. energy: 0.988 local terms energy: -118.560612 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -365.840311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.840311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.840311 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.098 local terms energy: -118.844899 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -384.551375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.551375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.551375 (E_RNA) where: Base-Base interactions energy: -275.440 where: short stacking energy: -102.860 Base-Backbone interact. energy: -1.475 local terms energy: -107.636496 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -129.074640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.074640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.074640 (E_RNA) where: Base-Base interactions energy: -46.227 where: short stacking energy: -41.097 Base-Backbone interact. energy: -2.146 local terms energy: -80.701893 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -3.511 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: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -569.078352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078352 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.592 local terms energy: -158.760332 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.563 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -542.960326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.960326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.960326 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -152.299 Base-Backbone interact. energy: 1.027 local terms energy: -154.729120 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.400 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -552.602800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.602800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.602800 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.007 local terms energy: -155.575202 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -544.480080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480080 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.002 local terms energy: -161.087550 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.152 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -544.480026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480026 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.016 local terms energy: -150.430664 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -475.944237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.944237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.944237 (E_RNA) where: Base-Base interactions energy: -341.117 where: short stacking energy: -129.410 Base-Backbone interact. energy: -0.680 local terms energy: -134.147556 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -475.526911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.526911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.526911 (E_RNA) where: Base-Base interactions energy: -340.538 where: short stacking energy: -124.153 Base-Backbone interact. energy: -1.717 local terms energy: -133.526412 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -373.182271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.182271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.182271 (E_RNA) where: Base-Base interactions energy: -258.789 where: short stacking energy: -109.427 Base-Backbone interact. energy: -0.083 local terms energy: -114.998822 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -419.105585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.105585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.105585 (E_RNA) where: Base-Base interactions energy: -303.755 where: short stacking energy: -113.478 Base-Backbone interact. energy: -0.376 local terms energy: -116.989362 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -127.786292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.786292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.786292 (E_RNA) where: Base-Base interactions energy: -46.918 where: short stacking energy: -30.061 Base-Backbone interact. energy: 0.446 local terms energy: -81.315093 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: 5.199 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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -569.705429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.705429 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.001 local terms energy: -162.148383 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.580 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -548.762326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762326 (E_RNA) where: Base-Base interactions energy: -397.164 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.002 local terms energy: -151.595877 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -545.538708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.538708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.538708 (E_RNA) where: Base-Base interactions energy: -395.357 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.145 local terms energy: -150.037038 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -541.082515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.082515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.082515 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.402 local terms energy: -153.353549 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -536.059529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.059529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.059529 (E_RNA) where: Base-Base interactions energy: -382.477 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.005 local terms energy: -153.577060 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -469.683155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.683155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683155 (E_RNA) where: Base-Base interactions energy: -339.203 where: short stacking energy: -132.972 Base-Backbone interact. energy: 5.925 local terms energy: -136.921134 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -474.956100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.956100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.956100 (E_RNA) where: Base-Base interactions energy: -335.742 where: short stacking energy: -133.597 Base-Backbone interact. energy: -0.506 local terms energy: -138.707554 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -36.046 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: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -413.074982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.074982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.074982 (E_RNA) where: Base-Base interactions energy: -290.774 where: short stacking energy: -113.394 Base-Backbone interact. energy: -0.624 local terms energy: -121.677464 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -29.563 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -359.368795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.368795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.368795 (E_RNA) where: Base-Base interactions energy: -243.861 where: short stacking energy: -107.635 Base-Backbone interact. energy: 0.362 local terms energy: -115.868949 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -31.607 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -130.166335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.166335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.166335 (E_RNA) where: Base-Base interactions energy: -47.350 where: short stacking energy: -26.597 Base-Backbone interact. energy: 0.114 local terms energy: -82.930051 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -564.180557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.180557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.180557 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.001 local terms energy: -160.867274 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -547.783382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.783382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783382 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.002 local terms energy: -158.058348 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.303 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -559.666407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.666407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666407 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.002 local terms energy: -166.509453 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -25.108 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -538.886205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.886205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886205 (E_RNA) where: Base-Base interactions energy: -380.249 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.008 local terms energy: -158.628402 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -529.251218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.251218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.251218 (E_RNA) where: Base-Base interactions energy: -381.326 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.020 local terms energy: -147.904754 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -463.850958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.850958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.850958 (E_RNA) where: Base-Base interactions energy: -332.600 where: short stacking energy: -132.902 Base-Backbone interact. energy: 2.079 local terms energy: -133.687266 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -422.563527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.563527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.563527 (E_RNA) where: Base-Base interactions energy: -285.340 where: short stacking energy: -114.621 Base-Backbone interact. energy: 0.388 local terms energy: -137.611543 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -32.646 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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -457.592792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.592792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.592792 (E_RNA) where: Base-Base interactions energy: -325.349 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.662 local terms energy: -131.769532 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -378.775352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.775352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.775352 (E_RNA) where: Base-Base interactions energy: -250.324 where: short stacking energy: -115.381 Base-Backbone interact. energy: -0.938 local terms energy: -127.512614 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -32.076 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -133.231860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.231860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.231860 (E_RNA) where: Base-Base interactions energy: -63.394 where: short stacking energy: -44.040 Base-Backbone interact. energy: -0.215 local terms energy: -69.622882 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: 4.392 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: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -575.910125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.910125 (E_RNA) where: Base-Base interactions energy: -407.584 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.238 local terms energy: -168.088468 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -551.728263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.728263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.728263 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.246 local terms energy: -155.696248 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.168 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -549.218058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.218058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218058 (E_RNA) where: Base-Base interactions energy: -391.241 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.003 local terms energy: -157.973241 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.512 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -534.919468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.919468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.919468 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -157.986 Base-Backbone interact. energy: 2.431 local terms energy: -148.300186 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.578 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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -531.025622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.025622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.025622 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.004 local terms energy: -155.331373 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.598 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: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -422.137181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.137181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.137181 (E_RNA) where: Base-Base interactions energy: -297.411 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.461 local terms energy: -124.265849 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -445.182546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.182546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.182546 (E_RNA) where: Base-Base interactions energy: -327.012 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.313 local terms energy: -118.718672 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -371.716098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.716098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716098 (E_RNA) where: Base-Base interactions energy: -256.792 where: short stacking energy: -109.403 Base-Backbone interact. energy: 0.338 local terms energy: -115.261345 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -25.011 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -456.640815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.640815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.640815 (E_RNA) where: Base-Base interactions energy: -325.236 where: short stacking energy: -123.184 Base-Backbone interact. energy: 2.533 local terms energy: -133.938229 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -126.111922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.111922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.111922 (E_RNA) where: Base-Base interactions energy: -47.623 where: short stacking energy: -34.235 Base-Backbone interact. energy: -0.378 local terms energy: -78.111540 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -575.462577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.462577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.462577 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.241 local terms energy: -169.420605 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -547.053351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.053351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.053351 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.001 local terms energy: -147.737437 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -528.833327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.833327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.833327 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.855 local terms energy: -154.764869 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -536.424814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.424814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.424814 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.732 local terms energy: -141.543714 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -538.866565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.866565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.866565 (E_RNA) where: Base-Base interactions energy: -382.360 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.013 local terms energy: -156.494491 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -21.728 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -439.091171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.091171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.091171 (E_RNA) where: Base-Base interactions energy: -312.902 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.502 local terms energy: -125.687782 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -34.273 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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -442.025252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.025252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.025252 (E_RNA) where: Base-Base interactions energy: -323.068 where: short stacking energy: -128.333 Base-Backbone interact. energy: 0.407 local terms energy: -119.363706 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -387.944893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.944893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.944893 (E_RNA) where: Base-Base interactions energy: -264.807 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.349 local terms energy: -122.788414 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -407.202552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.202552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.202552 (E_RNA) where: Base-Base interactions energy: -305.082 where: short stacking energy: -112.095 Base-Backbone interact. energy: 0.136 local terms energy: -102.256843 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -120.799138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.799138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.799138 (E_RNA) where: Base-Base interactions energy: -50.473 where: short stacking energy: -38.206 Base-Backbone interact. energy: -0.125 local terms energy: -70.297207 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -556.424456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.424456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.424456 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.002 local terms energy: -162.190751 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -548.483309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.483309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483309 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.003 local terms energy: -157.415513 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.335 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: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -548.676892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.676892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.676892 (E_RNA) where: Base-Base interactions energy: -395.440 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.457 local terms energy: -152.780697 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -538.287035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.287035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.287035 (E_RNA) where: Base-Base interactions energy: -390.010 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.006 local terms energy: -148.270938 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -527.131248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.131248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.131248 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.019 local terms energy: -145.809650 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -469.074932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.074932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.074932 (E_RNA) where: Base-Base interactions energy: -342.439 where: short stacking energy: -126.378 Base-Backbone interact. energy: -0.435 local terms energy: -129.580505 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -464.312981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.312981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.312981 (E_RNA) where: Base-Base interactions energy: -330.293 where: short stacking energy: -128.894 Base-Backbone interact. energy: -2.253 local terms energy: -131.767310 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -410.464664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.464664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.464664 (E_RNA) where: Base-Base interactions energy: -304.702 where: short stacking energy: -121.088 Base-Backbone interact. energy: 0.709 local terms energy: -106.472254 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -378.807376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.807376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.807376 (E_RNA) where: Base-Base interactions energy: -256.762 where: short stacking energy: -107.536 Base-Backbone interact. energy: -0.213 local terms energy: -121.832016 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -27.022 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -130.273905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.273905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.273905 (E_RNA) where: Base-Base interactions energy: -52.198 where: short stacking energy: -46.075 Base-Backbone interact. energy: 0.073 local terms energy: -78.148903 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -577.480707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480707 (E_RNA) where: Base-Base interactions energy: -413.259 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.158 local terms energy: -164.064435 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.175 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -551.344326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.344326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.344326 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -148.326 Base-Backbone interact. energy: 0.102 local terms energy: -161.227788 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.345 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -546.555247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.555247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.555247 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.001 local terms energy: -142.476351 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -544.257745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.257745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257745 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.359 local terms energy: -152.160925 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -26.699 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -536.821488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.821488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.821488 (E_RNA) where: Base-Base interactions energy: -385.099 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.012 local terms energy: -151.709873 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -455.001948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.001948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.001948 (E_RNA) where: Base-Base interactions energy: -323.752 where: short stacking energy: -122.116 Base-Backbone interact. energy: -1.154 local terms energy: -130.096014 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -31.143 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -455.383288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.383288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.383288 (E_RNA) where: Base-Base interactions energy: -326.656 where: short stacking energy: -122.210 Base-Backbone interact. energy: 0.457 local terms energy: -129.184145 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -30.918 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: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -448.425620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.425620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.425620 (E_RNA) where: Base-Base interactions energy: -311.921 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.107 local terms energy: -136.397594 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -34.872 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -331.936946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.936946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.936946 (E_RNA) where: Base-Base interactions energy: -222.868 where: short stacking energy: -92.858 Base-Backbone interact. energy: -0.444 local terms energy: -108.624890 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -20.418 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: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -127.174469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.174469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.174469 (E_RNA) where: Base-Base interactions energy: -52.755 where: short stacking energy: -41.761 Base-Backbone interact. energy: 1.134 local terms energy: -77.651634 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -568.985849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985849 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.001 local terms energy: -160.229739 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -559.660521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.660521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660521 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.028 local terms energy: -156.724225 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -26.113 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: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -546.665371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665371 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.012 local terms energy: -155.157303 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.842 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: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -546.024901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.024901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024901 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.123 local terms energy: -161.177042 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -539.366402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.366402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.366402 (E_RNA) where: Base-Base interactions energy: -388.147 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.000 local terms energy: -151.218748 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.467 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -457.379432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.379432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.379432 (E_RNA) where: Base-Base interactions energy: -328.916 where: short stacking energy: -120.106 Base-Backbone interact. energy: 0.588 local terms energy: -129.051827 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -438.678761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.678761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.678761 (E_RNA) where: Base-Base interactions energy: -314.443 where: short stacking energy: -117.756 Base-Backbone interact. energy: -0.323 local terms energy: -124.609399 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -453.170767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.170767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.170767 (E_RNA) where: Base-Base interactions energy: -341.470 where: short stacking energy: -116.945 Base-Backbone interact. energy: -0.522 local terms energy: -111.178102 where: bonds (distance) C4'-P energy: -8.312 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -33.563 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -334.079288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.079288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.079288 (E_RNA) where: Base-Base interactions energy: -220.650 where: short stacking energy: -102.947 Base-Backbone interact. energy: -0.116 local terms energy: -113.313541 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -25.758 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -147.052596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.052596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.052596 (E_RNA) where: Base-Base interactions energy: -57.301 where: short stacking energy: -39.410 Base-Backbone interact. energy: 1.971 local terms energy: -91.722738 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -567.625388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.625388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.625388 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.085 local terms energy: -163.927748 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -569.723423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723423 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.001 local terms energy: -159.134126 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -547.625906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.625906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.625906 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.008 local terms energy: -152.600832 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -538.626956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.626956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.626956 (E_RNA) where: Base-Base interactions energy: -389.534 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.273 local terms energy: -148.820563 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -44.341 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: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -541.159019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.159019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.159019 (E_RNA) where: Base-Base interactions energy: -384.329 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.002 local terms energy: -156.827935 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -17.997 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -470.985335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.985335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.985335 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.714 local terms energy: -126.988654 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -426.009360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.009360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.009360 (E_RNA) where: Base-Base interactions energy: -303.040 where: short stacking energy: -116.264 Base-Backbone interact. energy: -0.209 local terms energy: -122.759910 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -437.759865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.759865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.759865 (E_RNA) where: Base-Base interactions energy: -320.721 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.140 local terms energy: -116.898768 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -33.627 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: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -331.477501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.477501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.477501 (E_RNA) where: Base-Base interactions energy: -218.644 where: short stacking energy: -99.667 Base-Backbone interact. energy: 0.961 local terms energy: -114.190105 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -135.864849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.864849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.864849 (E_RNA) where: Base-Base interactions energy: -47.835 where: short stacking energy: -42.937 Base-Backbone interact. energy: -0.063 local terms energy: -87.966509 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -570.128446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.128446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128446 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.185 local terms energy: -169.375082 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.510 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -566.427421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.427421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427421 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.000 local terms energy: -161.049241 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -550.871250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.871250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.871250 (E_RNA) where: Base-Base interactions energy: -394.232 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.100 local terms energy: -156.539248 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.742 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: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -544.967449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.967449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.967449 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.456 local terms energy: -154.955727 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.489 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -550.882670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.882670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882670 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.009 local terms energy: -154.228203 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.275 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: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -468.016287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.016287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.016287 (E_RNA) where: Base-Base interactions energy: -329.307 where: short stacking energy: -121.344 Base-Backbone interact. energy: -1.511 local terms energy: -137.198637 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -438.675784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.675784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.675784 (E_RNA) where: Base-Base interactions energy: -301.814 where: short stacking energy: -109.741 Base-Backbone interact. energy: -0.168 local terms energy: -136.693539 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -31.019 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -432.411237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.411237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.411237 (E_RNA) where: Base-Base interactions energy: -325.625 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.212 local terms energy: -106.573808 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -31.246 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -313.246341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.246341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.246341 (E_RNA) where: Base-Base interactions energy: -207.320 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.733 local terms energy: -105.193085 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -131.707750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.707750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.707750 (E_RNA) where: Base-Base interactions energy: -53.251 where: short stacking energy: -39.367 Base-Backbone interact. energy: -0.180 local terms energy: -78.276976 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: 4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -579.841418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.841418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841418 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.000 local terms energy: -173.513453 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -567.731089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.731089 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.073 local terms energy: -160.477282 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -550.076120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.076120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.076120 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.001 local terms energy: -147.858064 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.206 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: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -540.674860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674860 (E_RNA) where: Base-Base interactions energy: -389.224 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.001 local terms energy: -151.450358 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -549.964684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.964684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964684 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.012 local terms energy: -154.042876 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -480.051708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.051708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.051708 (E_RNA) where: Base-Base interactions energy: -345.168 where: short stacking energy: -132.830 Base-Backbone interact. energy: -0.728 local terms energy: -134.155608 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -452.237831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.237831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.237831 (E_RNA) where: Base-Base interactions energy: -331.159 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.262 local terms energy: -120.817060 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -30.711 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -436.458370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.458370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.458370 (E_RNA) where: Base-Base interactions energy: -324.643 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.550 local terms energy: -111.265280 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -329.033152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.033152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.033152 (E_RNA) where: Base-Base interactions energy: -227.711 where: short stacking energy: -91.370 Base-Backbone interact. energy: 0.163 local terms energy: -101.484817 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -118.153901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.153901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.153901 (E_RNA) where: Base-Base interactions energy: -37.896 where: short stacking energy: -34.493 Base-Backbone interact. energy: -0.343 local terms energy: -80.142248 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: 5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -567.753966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753966 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.002 local terms energy: -164.777424 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -554.151307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.151307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151307 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.652 local terms energy: -157.081382 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -548.204201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.204201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.204201 (E_RNA) where: Base-Base interactions energy: -389.956 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.001 local terms energy: -159.065874 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.661 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: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -567.817556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817556 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.001 local terms energy: -164.448971 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -538.168938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.168938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.168938 (E_RNA) where: Base-Base interactions energy: -390.075 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.015 local terms energy: -148.079356 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -464.826350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.826350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.826350 (E_RNA) where: Base-Base interactions energy: -332.384 where: short stacking energy: -120.994 Base-Backbone interact. energy: -1.091 local terms energy: -131.350917 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -434.324533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.324533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.324533 (E_RNA) where: Base-Base interactions energy: -315.345 where: short stacking energy: -123.369 Base-Backbone interact. energy: -0.650 local terms energy: -118.329568 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -437.812845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.812845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.812845 (E_RNA) where: Base-Base interactions energy: -315.612 where: short stacking energy: -119.568 Base-Backbone interact. energy: -0.299 local terms energy: -121.902093 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -31.881 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: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -322.375924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.375924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.375924 (E_RNA) where: Base-Base interactions energy: -225.484 where: short stacking energy: -89.997 Base-Backbone interact. energy: -0.115 local terms energy: -96.777455 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -20.317 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: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -125.136174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.136174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.136174 (E_RNA) where: Base-Base interactions energy: -47.742 where: short stacking energy: -32.086 Base-Backbone interact. energy: -1.543 local terms energy: -75.851269 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: 5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -570.925706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.925706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925706 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.157 local terms energy: -163.139602 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -563.721635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.721635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.721635 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.001 local terms energy: -157.448104 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -552.379016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.379016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.379016 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.004 local terms energy: -157.880702 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.196 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: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -527.900457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.900457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.900457 (E_RNA) where: Base-Base interactions energy: -372.132 where: short stacking energy: -141.235 Base-Backbone interact. energy: -0.003 local terms energy: -155.765774 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -43.174 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -530.602343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.602343 (E_RNA) where: Base-Base interactions energy: -378.787 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.026 local terms energy: -152.012547 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -471.898826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.898826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.898826 (E_RNA) where: Base-Base interactions energy: -346.740 where: short stacking energy: -129.072 Base-Backbone interact. energy: -1.457 local terms energy: -123.701733 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -444.194989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.194989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.194989 (E_RNA) where: Base-Base interactions energy: -317.255 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.362 local terms energy: -126.577088 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -37.328 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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -402.564225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.564225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.564225 (E_RNA) where: Base-Base interactions energy: -284.308 where: short stacking energy: -111.479 Base-Backbone interact. energy: 2.654 local terms energy: -120.910346 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -155.089600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.089600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.089600 (E_RNA) where: Base-Base interactions energy: -81.765 where: short stacking energy: -47.930 Base-Backbone interact. energy: -0.615 local terms energy: -72.709881 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: 4.255 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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -302.750527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.750527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.750527 (E_RNA) where: Base-Base interactions energy: -205.370 where: short stacking energy: -83.870 Base-Backbone interact. energy: -0.434 local terms energy: -96.946274 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -570.308594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.308594 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.001 local terms energy: -159.868187 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -556.415053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415053 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.001 local terms energy: -149.579759 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.621 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: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -553.720179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720179 (E_RNA) where: Base-Base interactions energy: -394.429 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.240 local terms energy: -159.050244 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.833 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -540.106242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.106242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.106242 (E_RNA) where: Base-Base interactions energy: -394.329 where: short stacking energy: -152.477 Base-Backbone interact. energy: 0.391 local terms energy: -146.167661 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -15.989 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -523.458925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.458925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.458925 (E_RNA) where: Base-Base interactions energy: -375.246 where: short stacking energy: -147.875 Base-Backbone interact. energy: 0.198 local terms energy: -148.967935 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -453.436805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.436805 (E_RNA) where: Base-Base interactions energy: -333.952 where: short stacking energy: -127.511 Base-Backbone interact. energy: -0.006 local terms energy: -119.479259 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -30.723 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -405.817272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.817272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.817272 (E_RNA) where: Base-Base interactions energy: -280.927 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.937 local terms energy: -123.952519 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -436.431844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.431844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.431844 (E_RNA) where: Base-Base interactions energy: -304.521 where: short stacking energy: -121.822 Base-Backbone interact. energy: -0.327 local terms energy: -131.584525 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -143.303026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.303026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.303026 (E_RNA) where: Base-Base interactions energy: -60.521 where: short stacking energy: -35.694 Base-Backbone interact. energy: -1.180 local terms energy: -81.602139 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: 3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -302.707608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.707608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.707608 (E_RNA) where: Base-Base interactions energy: -207.483 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.843 local terms energy: -94.538769 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -557.880860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.880860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.880860 (E_RNA) where: Base-Base interactions energy: -397.654 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.241 local terms energy: -159.986401 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.336 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -546.880685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.880685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.880685 (E_RNA) where: Base-Base interactions energy: -394.201 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.003 local terms energy: -152.676717 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -47.847 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -553.368074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.368074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.368074 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.005 local terms energy: -153.445204 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -530.896672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.896672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.896672 (E_RNA) where: Base-Base interactions energy: -378.851 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.047 local terms energy: -151.998221 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -466.494607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.494607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.494607 (E_RNA) where: Base-Base interactions energy: -329.967 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.677 local terms energy: -135.850373 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -513.465233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.465233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.465233 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.127 local terms energy: -142.586202 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.663 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: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -442.371586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.371586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.371586 (E_RNA) where: Base-Base interactions energy: -311.863 where: short stacking energy: -120.647 Base-Backbone interact. energy: -1.359 local terms energy: -129.149869 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -402.148020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.148020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.148020 (E_RNA) where: Base-Base interactions energy: -290.452 where: short stacking energy: -110.203 Base-Backbone interact. energy: -0.431 local terms energy: -111.264779 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -298.572875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.572875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.572875 (E_RNA) where: Base-Base interactions energy: -196.775 where: short stacking energy: -73.895 Base-Backbone interact. energy: 0.001 local terms energy: -101.798962 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -12.844 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -164.133532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.133532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.133532 (E_RNA) where: Base-Base interactions energy: -81.620 where: short stacking energy: -50.569 Base-Backbone interact. energy: 0.196 local terms energy: -82.709864 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -564.419875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.419875 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.005 local terms energy: -157.808304 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -554.900373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.900373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.900373 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.291 local terms energy: -150.159641 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -21.566 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: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -540.217705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.217705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217705 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.002 local terms energy: -149.484633 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -47.936 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: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -536.861401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.861401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.861401 (E_RNA) where: Base-Base interactions energy: -380.995 where: short stacking energy: -150.296 Base-Backbone interact. energy: 0.239 local terms energy: -156.105484 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -47.077 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: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -459.923239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.923239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.923239 (E_RNA) where: Base-Base interactions energy: -326.386 where: short stacking energy: -125.697 Base-Backbone interact. energy: -0.276 local terms energy: -133.261905 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -516.174593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.174593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.174593 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.141 local terms energy: -140.443397 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -425.480932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.480932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.480932 (E_RNA) where: Base-Base interactions energy: -307.675 where: short stacking energy: -116.702 Base-Backbone interact. energy: 0.201 local terms energy: -118.006109 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -29.189 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -412.627960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.627960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.627960 (E_RNA) where: Base-Base interactions energy: -287.448 where: short stacking energy: -120.726 Base-Backbone interact. energy: -0.181 local terms energy: -124.999001 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -268.253519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.253519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.253519 (E_RNA) where: Base-Base interactions energy: -166.479 where: short stacking energy: -65.752 Base-Backbone interact. energy: -0.876 local terms energy: -100.898771 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -128.065198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.065198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.065198 (E_RNA) where: Base-Base interactions energy: -41.432 where: short stacking energy: -43.685 Base-Backbone interact. energy: -1.783 local terms energy: -84.850295 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -576.213906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.213906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213906 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.001 local terms energy: -162.015874 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -560.869038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.869038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869038 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.001 local terms energy: -155.842532 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -549.149232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.149232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.149232 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.043 local terms energy: -154.454270 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -25.335 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -543.785818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.785818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.785818 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.000 local terms energy: -152.815977 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -539.248040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.248040 (E_RNA) where: Base-Base interactions energy: -385.645 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.123 local terms energy: -153.480133 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.813 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -457.344011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.344011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.344011 (E_RNA) where: Base-Base interactions energy: -332.619 where: short stacking energy: -123.685 Base-Backbone interact. energy: -2.200 local terms energy: -122.525062 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -29.806 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: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -435.436721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.436721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.436721 (E_RNA) where: Base-Base interactions energy: -302.549 where: short stacking energy: -129.342 Base-Backbone interact. energy: 3.612 local terms energy: -136.499164 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -412.962763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.962763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.962763 (E_RNA) where: Base-Base interactions energy: -305.333 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.402 local terms energy: -107.227979 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -31.386 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: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -295.034560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.034560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.034560 (E_RNA) where: Base-Base interactions energy: -193.747 where: short stacking energy: -80.913 Base-Backbone interact. energy: 0.918 local terms energy: -102.205496 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -21.793 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -135.573744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.573744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.573744 (E_RNA) where: Base-Base interactions energy: -58.536 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.385 local terms energy: -77.859462 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -557.580577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.580577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.580577 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.002 local terms energy: -161.751962 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -27.424 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -556.794773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794773 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.003 local terms energy: -151.184197 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -555.618262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.618262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.618262 (E_RNA) where: Base-Base interactions energy: -392.587 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.005 local terms energy: -163.025735 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -529.957890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.957890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.957890 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.053 local terms energy: -150.318381 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -538.257205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.257205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257205 (E_RNA) where: Base-Base interactions energy: -390.639 where: short stacking energy: -150.342 Base-Backbone interact. energy: -0.124 local terms energy: -147.999361 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -431.661321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.661321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.661321 (E_RNA) where: Base-Base interactions energy: -314.828 where: short stacking energy: -126.575 Base-Backbone interact. energy: -1.532 local terms energy: -116.000698 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -428.700588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.700588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.700588 (E_RNA) where: Base-Base interactions energy: -309.281 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.128 local terms energy: -119.291860 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -417.526614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.526614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.526614 (E_RNA) where: Base-Base interactions energy: -290.723 where: short stacking energy: -114.761 Base-Backbone interact. energy: 0.172 local terms energy: -126.975225 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -31.152 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: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -284.682222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.682222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.682222 (E_RNA) where: Base-Base interactions energy: -202.468 where: short stacking energy: -73.838 Base-Backbone interact. energy: -0.056 local terms energy: -82.158001 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -130.299026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.299026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.299026 (E_RNA) where: Base-Base interactions energy: -57.335 where: short stacking energy: -36.977 Base-Backbone interact. energy: -0.819 local terms energy: -72.145110 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: 0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -568.847899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.847899 (E_RNA) where: Base-Base interactions energy: -405.790 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.000 local terms energy: -163.057140 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -563.752055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.752055 (E_RNA) where: Base-Base interactions energy: -393.561 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.001 local terms energy: -170.190477 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -559.885997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885997 (E_RNA) where: Base-Base interactions energy: -403.047 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.001 local terms energy: -156.838164 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -532.056448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.056448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056448 (E_RNA) where: Base-Base interactions energy: -382.432 where: short stacking energy: -143.049 Base-Backbone interact. energy: -0.066 local terms energy: -149.558267 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -43.128 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -537.430423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.430423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.430423 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.004 local terms energy: -151.366314 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -18.432 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: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -469.787998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.787998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.787998 (E_RNA) where: Base-Base interactions energy: -333.388 where: short stacking energy: -133.140 Base-Backbone interact. energy: 0.239 local terms energy: -136.638513 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -20.154 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -422.411754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.411754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.411754 (E_RNA) where: Base-Base interactions energy: -306.171 where: short stacking energy: -118.033 Base-Backbone interact. energy: -1.672 local terms energy: -114.568542 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -31.145 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -432.103744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.103744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.103744 (E_RNA) where: Base-Base interactions energy: -313.240 where: short stacking energy: -109.966 Base-Backbone interact. energy: -0.186 local terms energy: -118.677912 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -28.303 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: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -271.389274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.389274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.389274 (E_RNA) where: Base-Base interactions energy: -158.007 where: short stacking energy: -71.585 Base-Backbone interact. energy: -2.304 local terms energy: -111.078289 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -135.603098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.603098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.603098 (E_RNA) where: Base-Base interactions energy: -49.622 where: short stacking energy: -37.076 Base-Backbone interact. energy: -1.338 local terms energy: -84.642633 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -574.448769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.448769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448769 (E_RNA) where: Base-Base interactions energy: -406.662 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.005 local terms energy: -167.781791 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -27.636 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -554.447102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.447102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447102 (E_RNA) where: Base-Base interactions energy: -398.523 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.006 local terms energy: -156.295073 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -556.596329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.596329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.596329 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.001 local terms energy: -165.552449 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -25.318 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: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -531.199292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.199292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.199292 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.168 local terms energy: -157.644246 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -526.730710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.730710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.730710 (E_RNA) where: Base-Base interactions energy: -381.539 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.124 local terms energy: -145.133359 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -482.319708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.319708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.319708 (E_RNA) where: Base-Base interactions energy: -345.815 where: short stacking energy: -130.839 Base-Backbone interact. energy: -0.374 local terms energy: -136.131037 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -36.912 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: 433 Temperature: 1.200000 Total energy: -417.568869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.568869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.568869 (E_RNA) where: Base-Base interactions energy: -305.587 where: short stacking energy: -119.740 Base-Backbone interact. energy: 0.463 local terms energy: -112.445259 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -404.146040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.146040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.146040 (E_RNA) where: Base-Base interactions energy: -288.153 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.067 local terms energy: -115.926187 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -296.275177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.275177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.275177 (E_RNA) where: Base-Base interactions energy: -194.321 where: short stacking energy: -84.661 Base-Backbone interact. energy: -0.128 local terms energy: -101.827010 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -140.603153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.603153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.603153 (E_RNA) where: Base-Base interactions energy: -55.830 where: short stacking energy: -26.919 Base-Backbone interact. energy: 0.177 local terms energy: -86.925461 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: 1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -564.278224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.278224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278224 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.002 local terms energy: -153.865461 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -558.564054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.564054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564054 (E_RNA) where: Base-Base interactions energy: -400.111 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.001 local terms energy: -158.451879 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -550.438460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.438460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.438460 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.368 local terms energy: -160.852164 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -544.458169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.458169 (E_RNA) where: Base-Base interactions energy: -384.684 where: short stacking energy: -148.973 Base-Backbone interact. energy: -0.001 local terms energy: -159.773685 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -478.352176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.352176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.352176 (E_RNA) where: Base-Base interactions energy: -341.425 where: short stacking energy: -128.051 Base-Backbone interact. energy: -2.139 local terms energy: -134.788548 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -37.337 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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -513.192323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.192323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.192323 (E_RNA) where: Base-Base interactions energy: -370.244 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.157 local terms energy: -142.953023 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -430.967167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.967167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.967167 (E_RNA) where: Base-Base interactions energy: -327.161 where: short stacking energy: -123.446 Base-Backbone interact. energy: -0.110 local terms energy: -103.696237 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -405.529211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.529211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.529211 (E_RNA) where: Base-Base interactions energy: -304.612 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.706 local terms energy: -100.211259 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -266.100860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.100860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.100860 (E_RNA) where: Base-Base interactions energy: -161.388 where: short stacking energy: -67.117 Base-Backbone interact. energy: -1.641 local terms energy: -103.130529 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -129.589961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.589961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.589961 (E_RNA) where: Base-Base interactions energy: -49.279 where: short stacking energy: -35.850 Base-Backbone interact. energy: -0.346 local terms energy: -79.965264 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -574.023286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023286 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.439 local terms energy: -168.146854 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -543.321496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.321496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321496 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.005 local terms energy: -147.110024 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -541.777895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.777895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.777895 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.283 local terms energy: -155.639272 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.077 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -549.594715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594715 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.005 local terms energy: -144.912977 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.884 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -468.620819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.620819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.620819 (E_RNA) where: Base-Base interactions energy: -344.608 where: short stacking energy: -125.733 Base-Backbone interact. energy: -0.119 local terms energy: -123.893359 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -523.898320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.898320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.898320 (E_RNA) where: Base-Base interactions energy: -379.986 where: short stacking energy: -144.800 Base-Backbone interact. energy: -0.045 local terms energy: -143.866667 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -432.912895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.912895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.912895 (E_RNA) where: Base-Base interactions energy: -299.794 where: short stacking energy: -107.008 Base-Backbone interact. energy: -0.005 local terms energy: -133.114065 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -29.757 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: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -423.070323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.070323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.070323 (E_RNA) where: Base-Base interactions energy: -305.781 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.741 local terms energy: -116.548198 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -25.350 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: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -257.586992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.586992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.586992 (E_RNA) where: Base-Base interactions energy: -167.766 where: short stacking energy: -78.700 Base-Backbone interact. energy: 0.330 local terms energy: -90.151530 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -135.025228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.025228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.025228 (E_RNA) where: Base-Base interactions energy: -49.859 where: short stacking energy: -30.353 Base-Backbone interact. energy: -0.761 local terms energy: -84.405119 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: 5.006 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -566.692746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692746 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.240 local terms energy: -158.997720 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -556.752149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752149 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.306 local terms energy: -155.148803 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -554.934747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934747 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.011 local terms energy: -151.779152 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -538.617890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.617890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.617890 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.046 local terms energy: -148.873063 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -543.149897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.149897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149897 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -145.523 Base-Backbone interact. energy: 0.712 local terms energy: -165.809832 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.473 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -473.902944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.902944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.902944 (E_RNA) where: Base-Base interactions energy: -332.821 where: short stacking energy: -125.525 Base-Backbone interact. energy: -1.247 local terms energy: -139.835429 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -25.084 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -421.170325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.170325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.170325 (E_RNA) where: Base-Base interactions energy: -297.426 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.335 local terms energy: -123.408699 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -380.399018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.399018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.399018 (E_RNA) where: Base-Base interactions energy: -270.506 where: short stacking energy: -102.020 Base-Backbone interact. energy: 0.205 local terms energy: -110.098773 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -21.525 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -299.918884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.918884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.918884 (E_RNA) where: Base-Base interactions energy: -197.202 where: short stacking energy: -85.015 Base-Backbone interact. energy: -0.188 local terms energy: -102.528517 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -152.744466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.744466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.744466 (E_RNA) where: Base-Base interactions energy: -74.149 where: short stacking energy: -47.495 Base-Backbone interact. energy: 0.243 local terms energy: -78.838855 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -569.615197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.615197 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.042 local terms energy: -162.438266 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -557.503053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503053 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.430 local terms energy: -159.624400 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -550.967526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.967526 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.004 local terms energy: -156.969599 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -21.929 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -540.570684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.570684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.570684 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.597 local terms energy: -154.287292 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.310 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: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -534.866902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.866902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.866902 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.030 local terms energy: -154.516005 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -46.646 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -460.889730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.889730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.889730 (E_RNA) where: Base-Base interactions energy: -330.616 where: short stacking energy: -130.300 Base-Backbone interact. energy: -1.916 local terms energy: -128.357964 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.083 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -405.493445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.493445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.493445 (E_RNA) where: Base-Base interactions energy: -292.468 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.685 local terms energy: -112.340771 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -403.191011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.191011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.191011 (E_RNA) where: Base-Base interactions energy: -279.705 where: short stacking energy: -112.611 Base-Backbone interact. energy: -1.495 local terms energy: -121.991620 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -26.458 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: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -290.273043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.273043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.273043 (E_RNA) where: Base-Base interactions energy: -197.071 where: short stacking energy: -81.847 Base-Backbone interact. energy: -0.204 local terms energy: -92.997447 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -122.939675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.939675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.939675 (E_RNA) where: Base-Base interactions energy: -48.377 where: short stacking energy: -45.020 Base-Backbone interact. energy: -0.654 local terms energy: -73.908864 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: 5.598 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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -578.826857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826857 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.580 local terms energy: -164.730398 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -554.989878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.989878 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.160 local terms energy: -153.702868 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.473 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: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -555.379845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.379845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.379845 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.007 local terms energy: -159.517928 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -546.437057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.437057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437057 (E_RNA) where: Base-Base interactions energy: -389.376 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.002 local terms energy: -157.058934 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -546.066791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.066791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.066791 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.001 local terms energy: -155.569425 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.798 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: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -485.239570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.239570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.239570 (E_RNA) where: Base-Base interactions energy: -353.814 where: short stacking energy: -136.405 Base-Backbone interact. energy: 1.939 local terms energy: -133.364944 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -39.859 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: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -415.772190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.772190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.772190 (E_RNA) where: Base-Base interactions energy: -292.558 where: short stacking energy: -106.033 Base-Backbone interact. energy: 3.503 local terms energy: -126.717652 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -396.625546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.625546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.625546 (E_RNA) where: Base-Base interactions energy: -286.261 where: short stacking energy: -114.116 Base-Backbone interact. energy: 0.121 local terms energy: -110.610543 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -292.524329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.524329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.524329 (E_RNA) where: Base-Base interactions energy: -210.394 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.141 local terms energy: -81.989236 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -129.333650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.333650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.333650 (E_RNA) where: Base-Base interactions energy: -42.886 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.151 local terms energy: -86.297383 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: 9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -571.302761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.302761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.302761 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.343 local terms energy: -157.982016 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -562.411526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411526 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.002 local terms energy: -159.024476 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -550.119996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.119996 (E_RNA) where: Base-Base interactions energy: -396.042 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.001 local terms energy: -154.224877 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -539.100980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.100980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.100980 (E_RNA) where: Base-Base interactions energy: -377.562 where: short stacking energy: -143.030 Base-Backbone interact. energy: -0.004 local terms energy: -161.885382 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -528.613303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.613303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.613303 (E_RNA) where: Base-Base interactions energy: -377.349 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.004 local terms energy: -151.260956 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -488.772032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.772032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772032 (E_RNA) where: Base-Base interactions energy: -357.231 where: short stacking energy: -135.853 Base-Backbone interact. energy: 1.106 local terms energy: -132.646754 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.858 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -432.081027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.081027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.081027 (E_RNA) where: Base-Base interactions energy: -310.685 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.287 local terms energy: -121.108569 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -24.655 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -409.113363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.113363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.113363 (E_RNA) where: Base-Base interactions energy: -289.938 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.374 local terms energy: -118.801904 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -30.561 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -300.468380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.468380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.468380 (E_RNA) where: Base-Base interactions energy: -201.537 where: short stacking energy: -87.582 Base-Backbone interact. energy: -0.436 local terms energy: -98.495448 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -24.830 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -142.017225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.017225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.017225 (E_RNA) where: Base-Base interactions energy: -59.254 where: short stacking energy: -35.622 Base-Backbone interact. energy: 0.025 local terms energy: -82.787846 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: 6.414 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: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -576.428407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.428407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428407 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.001 local terms energy: -155.932750 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.074 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -554.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.297195 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.438 local terms energy: -157.552328 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -547.469835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.469835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.469835 (E_RNA) where: Base-Base interactions energy: -387.793 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.006 local terms energy: -159.670802 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -551.175304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175304 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.370 local terms energy: -147.746556 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.294 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: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -532.666960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.666960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.666960 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -152.171 Base-Backbone interact. energy: 0.387 local terms energy: -144.285670 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -17.346 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: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -486.848527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.848527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.848527 (E_RNA) where: Base-Base interactions energy: -345.310 where: short stacking energy: -135.347 Base-Backbone interact. energy: -1.211 local terms energy: -140.327842 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.971 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: 440 Temperature: 1.200000 Total energy: -409.156681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.156681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.156681 (E_RNA) where: Base-Base interactions energy: -289.995 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.834 local terms energy: -118.327619 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -28.436 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: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -397.241884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.241884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.241884 (E_RNA) where: Base-Base interactions energy: -276.859 where: short stacking energy: -102.561 Base-Backbone interact. energy: -0.658 local terms energy: -119.724893 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -24.193 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: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -299.778762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.778762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.778762 (E_RNA) where: Base-Base interactions energy: -187.311 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.144 local terms energy: -112.323869 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -144.993012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.993012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.993012 (E_RNA) where: Base-Base interactions energy: -67.245 where: short stacking energy: -37.660 Base-Backbone interact. energy: -0.353 local terms energy: -77.395115 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -570.620475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620475 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.000 local terms energy: -166.630876 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -27.148 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: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -552.521182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.521182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.521182 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.482 local terms energy: -152.347744 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -546.380360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380360 (E_RNA) where: Base-Base interactions energy: -388.207 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.010 local terms energy: -159.325788 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.180 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: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -540.175565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.175565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.175565 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.007 local terms energy: -147.742883 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -18.792 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: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -530.729561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.729561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729561 (E_RNA) where: Base-Base interactions energy: -381.520 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.034 local terms energy: -149.175643 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.773 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: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -498.887847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.887847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.887847 (E_RNA) where: Base-Base interactions energy: -353.012 where: short stacking energy: -131.972 Base-Backbone interact. energy: -1.213 local terms energy: -144.662661 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -396.365061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.365061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.365061 (E_RNA) where: Base-Base interactions energy: -277.025 where: short stacking energy: -93.562 Base-Backbone interact. energy: 0.255 local terms energy: -119.594617 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -400.351220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.351220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.351220 (E_RNA) where: Base-Base interactions energy: -286.948 where: short stacking energy: -106.368 Base-Backbone interact. energy: -1.477 local terms energy: -111.926954 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -24.856 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -324.651082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.651082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.651082 (E_RNA) where: Base-Base interactions energy: -208.161 where: short stacking energy: -91.032 Base-Backbone interact. energy: -0.227 local terms energy: -116.263668 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -140.468882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.468882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.468882 (E_RNA) where: Base-Base interactions energy: -54.680 where: short stacking energy: -36.741 Base-Backbone interact. energy: -0.684 local terms energy: -85.104366 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: 0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -574.163837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163837 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -166.408486 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -569.291593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.291593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291593 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.002 local terms energy: -157.770353 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -545.587657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.587657 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.007 local terms energy: -152.189239 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -552.003880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003880 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.001 local terms energy: -158.553677 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -523.628839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.628839 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.002 local terms energy: -149.468423 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -477.239684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.239684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.239684 (E_RNA) where: Base-Base interactions energy: -347.665 where: short stacking energy: -126.116 Base-Backbone interact. energy: 7.922 local terms energy: -137.496203 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -414.898056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.898056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.898056 (E_RNA) where: Base-Base interactions energy: -288.239 where: short stacking energy: -114.125 Base-Backbone interact. energy: 0.449 local terms energy: -127.108150 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -394.416658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.416658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.416658 (E_RNA) where: Base-Base interactions energy: -289.662 where: short stacking energy: -96.259 Base-Backbone interact. energy: 0.484 local terms energy: -105.239348 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -11.513 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -319.391358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.391358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.391358 (E_RNA) where: Base-Base interactions energy: -205.040 where: short stacking energy: -84.945 Base-Backbone interact. energy: 0.015 local terms energy: -114.366332 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -193.207814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.207814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.207814 (E_RNA) where: Base-Base interactions energy: -104.226 where: short stacking energy: -48.064 Base-Backbone interact. energy: -0.238 local terms energy: -88.799079 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -576.674083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.674083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.674083 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.179 local terms energy: -162.949441 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -53.095 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -552.520622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520622 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.283 local terms energy: -152.836053 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -551.205475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.205475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205475 (E_RNA) where: Base-Base interactions energy: -396.870 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.023 local terms energy: -154.312612 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -541.863177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.863177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.863177 (E_RNA) where: Base-Base interactions energy: -383.019 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.293 local terms energy: -159.292205 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.378 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: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -527.428254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.428254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.428254 (E_RNA) where: Base-Base interactions energy: -376.580 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.001 local terms energy: -150.847274 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -493.669615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.669615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.669615 (E_RNA) where: Base-Base interactions energy: -367.418 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.480 local terms energy: -125.846265 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -422.111634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.111634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.111634 (E_RNA) where: Base-Base interactions energy: -319.038 where: short stacking energy: -122.706 Base-Backbone interact. energy: -0.208 local terms energy: -102.865425 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -26.737 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -413.909460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.909460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.909460 (E_RNA) where: Base-Base interactions energy: -287.658 where: short stacking energy: -104.534 Base-Backbone interact. energy: 0.573 local terms energy: -127.465898 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -327.676664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.676664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.676664 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -95.244 Base-Backbone interact. energy: -2.884 local terms energy: -119.505213 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -24.980 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: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -160.763207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.763207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.763207 (E_RNA) where: Base-Base interactions energy: -78.602 where: short stacking energy: -46.700 Base-Backbone interact. energy: -0.657 local terms energy: -81.503323 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: 0.657 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -568.352374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352374 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.000 local terms energy: -167.946689 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -553.683954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.683954 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.019 local terms energy: -150.598603 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -26.198 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: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -546.092631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.092631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.092631 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.243 local terms energy: -156.188697 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -544.124367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.124367 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -160.894 Base-Backbone interact. energy: 0.383 local terms energy: -147.974668 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -527.443124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.443124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.443124 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.367 local terms energy: -154.861952 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.968 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -472.121904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.121904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.121904 (E_RNA) where: Base-Base interactions energy: -340.007 where: short stacking energy: -130.405 Base-Backbone interact. energy: 1.126 local terms energy: -133.292747 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -405.936786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.936786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.936786 (E_RNA) where: Base-Base interactions energy: -281.622 where: short stacking energy: -109.349 Base-Backbone interact. energy: 1.166 local terms energy: -125.480578 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -24.422 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: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -392.696195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.696195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.696195 (E_RNA) where: Base-Base interactions energy: -275.344 where: short stacking energy: -101.037 Base-Backbone interact. energy: -0.257 local terms energy: -117.095649 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -341.731563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.731563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.731563 (E_RNA) where: Base-Base interactions energy: -227.156 where: short stacking energy: -96.040 Base-Backbone interact. energy: 0.377 local terms energy: -114.952317 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -29.753 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -121.749479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.749479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.749479 (E_RNA) where: Base-Base interactions energy: -43.191 where: short stacking energy: -33.031 Base-Backbone interact. energy: 0.918 local terms energy: -79.476537 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -3.235 tors. eta vs tors. theta energy: 1.624 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -563.408615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.408615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408615 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.518 local terms energy: -167.184310 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -551.960100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.960100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.960100 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.026 local terms energy: -155.010315 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.967 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: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -548.086662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.086662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086662 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.012 local terms energy: -150.145546 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -24.371 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -545.124008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.124008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.124008 (E_RNA) where: Base-Base interactions energy: -389.968 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.024 local terms energy: -155.131830 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -26.589 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -525.740350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.740350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.740350 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.004 local terms energy: -149.936490 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.708 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -466.937587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.937587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.937587 (E_RNA) where: Base-Base interactions energy: -334.448 where: short stacking energy: -122.646 Base-Backbone interact. energy: -1.488 local terms energy: -131.001330 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -30.889 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -412.472798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.472798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.472798 (E_RNA) where: Base-Base interactions energy: -296.034 where: short stacking energy: -116.787 Base-Backbone interact. energy: 4.719 local terms energy: -123.325310 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -397.690453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.690453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.690453 (E_RNA) where: Base-Base interactions energy: -264.990 where: short stacking energy: -100.364 Base-Backbone interact. energy: -1.454 local terms energy: -131.246261 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -356.555111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.555111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.555111 (E_RNA) where: Base-Base interactions energy: -236.714 where: short stacking energy: -103.118 Base-Backbone interact. energy: -0.452 local terms energy: -119.389786 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -29.167 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -140.220813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.220813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.220813 (E_RNA) where: Base-Base interactions energy: -64.551 where: short stacking energy: -52.942 Base-Backbone interact. energy: 2.375 local terms energy: -78.045165 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: 4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -569.578548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578548 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.006 local terms energy: -165.475636 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -53.315 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -558.201313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.201313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201313 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.443 local terms energy: -153.785070 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.269 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: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -543.923216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.923216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923216 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.001 local terms energy: -146.341529 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -550.677141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.677141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677141 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.361 local terms energy: -161.550437 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -19.893 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: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -531.827517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.827517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.827517 (E_RNA) where: Base-Base interactions energy: -382.764 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.206 local terms energy: -148.856955 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -476.251625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.251625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.251625 (E_RNA) where: Base-Base interactions energy: -344.209 where: short stacking energy: -138.493 Base-Backbone interact. energy: 3.169 local terms energy: -136.392501 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -424.948283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.948283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.948283 (E_RNA) where: Base-Base interactions energy: -302.058 where: short stacking energy: -107.528 Base-Backbone interact. energy: 1.942 local terms energy: -124.839307 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -361.750024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.750024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.750024 (E_RNA) where: Base-Base interactions energy: -254.671 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.508 local terms energy: -106.570923 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -325.314646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.314646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.314646 (E_RNA) where: Base-Base interactions energy: -211.712 where: short stacking energy: -81.281 Base-Backbone interact. energy: -0.440 local terms energy: -113.162738 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -21.462 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -144.364192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.364192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.364192 (E_RNA) where: Base-Base interactions energy: -60.224 where: short stacking energy: -49.659 Base-Backbone interact. energy: 1.092 local terms energy: -85.232210 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -565.449242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449242 (E_RNA) where: Base-Base interactions energy: -398.358 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.041 local terms energy: -167.049903 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -25.575 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -557.749051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.749051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749051 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.004 local terms energy: -159.364846 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -27.100 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -550.477080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.477080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.477080 (E_RNA) where: Base-Base interactions energy: -399.263 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.484 local terms energy: -151.155236 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -548.648009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.648009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.648009 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -155.159 Base-Backbone interact. energy: 1.048 local terms energy: -155.512968 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -533.797061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.797061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.797061 (E_RNA) where: Base-Base interactions energy: -381.787 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.156 local terms energy: -151.947426 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -460.659808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.659808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.659808 (E_RNA) where: Base-Base interactions energy: -328.095 where: short stacking energy: -125.137 Base-Backbone interact. energy: -1.282 local terms energy: -131.282643 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -35.729 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -456.514458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.514458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.514458 (E_RNA) where: Base-Base interactions energy: -323.996 where: short stacking energy: -123.702 Base-Backbone interact. energy: -0.447 local terms energy: -132.160901 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -341.629670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.629670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.629670 (E_RNA) where: Base-Base interactions energy: -226.581 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.935 local terms energy: -114.113982 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -329.627453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.627453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.627453 (E_RNA) where: Base-Base interactions energy: -228.163 where: short stacking energy: -89.262 Base-Backbone interact. energy: 3.007 local terms energy: -104.471156 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -18.403 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -132.619311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.619311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.619311 (E_RNA) where: Base-Base interactions energy: -50.780 where: short stacking energy: -19.173 Base-Backbone interact. energy: -0.608 local terms energy: -81.231423 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: 10.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -558.745026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.745026 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.043 local terms energy: -162.992114 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -563.521553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.521553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.521553 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.011 local terms energy: -166.968129 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -559.329701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329701 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.086 local terms energy: -157.383230 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.269 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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -552.099319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.099319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.099319 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.015 local terms energy: -159.724921 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -534.898580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.898580 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.414 local terms energy: -146.285820 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.439 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: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -473.591464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.591464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.591464 (E_RNA) where: Base-Base interactions energy: -340.224 where: short stacking energy: -134.131 Base-Backbone interact. energy: 1.272 local terms energy: -134.638829 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -32.349 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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -450.518363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.518363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.518363 (E_RNA) where: Base-Base interactions energy: -330.556 where: short stacking energy: -123.330 Base-Backbone interact. energy: -0.680 local terms energy: -119.282670 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -340.101944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.101944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.101944 (E_RNA) where: Base-Base interactions energy: -224.239 where: short stacking energy: -90.924 Base-Backbone interact. energy: -0.113 local terms energy: -115.749842 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -28.795 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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -364.814396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.814396 (E_RNA) where: Base-Base interactions energy: -257.783 where: short stacking energy: -102.538 Base-Backbone interact. energy: 3.856 local terms energy: -110.887785 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -146.448082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.448082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.448082 (E_RNA) where: Base-Base interactions energy: -55.346 where: short stacking energy: -45.981 Base-Backbone interact. energy: -0.419 local terms energy: -91.100490 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: 0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -549.663934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.663934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.663934 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.015 local terms energy: -152.136896 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -559.943614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.943614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.943614 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.017 local terms energy: -160.830325 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -549.599040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599040 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.000 local terms energy: -161.148353 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -537.515789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.515789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515789 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.062 local terms energy: -142.391675 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -530.270114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.270114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.270114 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.044 local terms energy: -150.789385 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.670 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: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -489.451034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.451034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.451034 (E_RNA) where: Base-Base interactions energy: -350.964 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.695 local terms energy: -137.791953 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -30.876 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: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -465.295312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.295312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.295312 (E_RNA) where: Base-Base interactions energy: -344.742 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.621 local terms energy: -120.371183 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -386.876525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.876525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.876525 (E_RNA) where: Base-Base interactions energy: -276.323 where: short stacking energy: -107.345 Base-Backbone interact. energy: 1.751 local terms energy: -112.304299 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -27.831 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: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -337.901875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.901875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.901875 (E_RNA) where: Base-Base interactions energy: -235.985 where: short stacking energy: -95.547 Base-Backbone interact. energy: 4.458 local terms energy: -106.374257 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -137.469178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.469178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.469178 (E_RNA) where: Base-Base interactions energy: -48.348 where: short stacking energy: -39.810 Base-Backbone interact. energy: 0.660 local terms energy: -89.780632 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -573.517500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.517500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517500 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.050 local terms energy: -165.342461 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.690 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -540.841435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.841435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841435 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.044 local terms energy: -148.976313 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -45.773 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: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -558.746081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746081 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.003 local terms energy: -163.802557 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -22.357 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: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -534.324622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.324622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.324622 (E_RNA) where: Base-Base interactions energy: -383.696 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.121 local terms energy: -151.554729 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.107 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: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -533.615663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.615663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.615663 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.099 local terms energy: -147.292308 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -464.277863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.277863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.277863 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -136.488 Base-Backbone interact. energy: 0.377 local terms energy: -106.768267 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -31.974 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -464.725877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.725877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.725877 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -128.995 Base-Backbone interact. energy: -1.803 local terms energy: -135.787593 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -360.997968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.997968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.997968 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -95.624 Base-Backbone interact. energy: 6.480 local terms energy: -102.417023 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -322.082692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.082692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.082692 (E_RNA) where: Base-Base interactions energy: -221.275 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.761 local terms energy: -100.046095 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -20.612 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -142.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.120667 (E_RNA) where: Base-Base interactions energy: -49.832 where: short stacking energy: -32.067 Base-Backbone interact. energy: -0.934 local terms energy: -91.354724 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -0.512 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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -565.431310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.431310 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.006 local terms energy: -163.566838 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -556.845371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.845371 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.003 local terms energy: -159.644720 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -555.707703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.707703 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.213 local terms energy: -160.539986 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -532.771938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.771938 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -150.827 Base-Backbone interact. energy: -0.404 local terms energy: -153.499548 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -538.622730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622730 (E_RNA) where: Base-Base interactions energy: -387.334 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.001 local terms energy: -153.958460 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -487.824383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.824383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.824383 (E_RNA) where: Base-Base interactions energy: -356.617 where: short stacking energy: -137.384 Base-Backbone interact. energy: -1.179 local terms energy: -130.029181 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -459.525868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.525868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.525868 (E_RNA) where: Base-Base interactions energy: -341.722 where: short stacking energy: -123.299 Base-Backbone interact. energy: -0.568 local terms energy: -117.235370 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -33.891 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: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -348.561793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.561793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.561793 (E_RNA) where: Base-Base interactions energy: -238.411 where: short stacking energy: -83.834 Base-Backbone interact. energy: 0.900 local terms energy: -111.050148 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -319.385086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.385086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.385086 (E_RNA) where: Base-Base interactions energy: -207.595 where: short stacking energy: -86.614 Base-Backbone interact. energy: -0.266 local terms energy: -111.523935 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -132.101456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.101456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.101456 (E_RNA) where: Base-Base interactions energy: -45.775 where: short stacking energy: -34.472 Base-Backbone interact. energy: -0.674 local terms energy: -86.946111 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: 5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -565.699825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.699825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.699825 (E_RNA) where: Base-Base interactions energy: -401.605 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.001 local terms energy: -166.203332 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -564.698749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.698749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.698749 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.002 local terms energy: -159.617058 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -553.002624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.002624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.002624 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.006 local terms energy: -159.153588 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.902 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: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -535.645410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.645410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.645410 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.003 local terms energy: -154.828840 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -25.611 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: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -530.300456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.300456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.300456 (E_RNA) where: Base-Base interactions energy: -376.565 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.047 local terms energy: -155.652468 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -493.322498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.322498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.322498 (E_RNA) where: Base-Base interactions energy: -359.435 where: short stacking energy: -133.755 Base-Backbone interact. energy: 1.439 local terms energy: -135.326281 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -443.722442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.722442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.722442 (E_RNA) where: Base-Base interactions energy: -322.371 where: short stacking energy: -116.987 Base-Backbone interact. energy: -0.193 local terms energy: -121.158298 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -32.285 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -326.931288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.931288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.931288 (E_RNA) where: Base-Base interactions energy: -221.743 where: short stacking energy: -81.049 Base-Backbone interact. energy: 1.246 local terms energy: -106.434694 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -16.762 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -325.932547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.932547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.932547 (E_RNA) where: Base-Base interactions energy: -212.253 where: short stacking energy: -97.517 Base-Backbone interact. energy: -0.194 local terms energy: -113.485109 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -135.592191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.592191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.592191 (E_RNA) where: Base-Base interactions energy: -44.724 where: short stacking energy: -37.595 Base-Backbone interact. energy: -0.723 local terms energy: -90.145248 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -561.675817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.675817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.675817 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.339 local terms energy: -160.795750 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.942 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -558.316601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.316601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316601 (E_RNA) where: Base-Base interactions energy: -396.844 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.013 local terms energy: -161.459774 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.306 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -551.977104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.977104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.977104 (E_RNA) where: Base-Base interactions energy: -393.418 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.003 local terms energy: -158.556044 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -544.770863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.770863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.770863 (E_RNA) where: Base-Base interactions energy: -388.340 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.051 local terms energy: -156.379844 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -524.440631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.440631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.440631 (E_RNA) where: Base-Base interactions energy: -380.917 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.295 local terms energy: -143.229242 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -487.432970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.432970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.432970 (E_RNA) where: Base-Base interactions energy: -354.663 where: short stacking energy: -128.382 Base-Backbone interact. energy: 3.829 local terms energy: -136.599461 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -450.145323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.145323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.145323 (E_RNA) where: Base-Base interactions energy: -324.016 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.242 local terms energy: -125.887446 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -28.598 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: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -311.490651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.490651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.490651 (E_RNA) where: Base-Base interactions energy: -200.944 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.624 local terms energy: -109.923023 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -408.067142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.067142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.067142 (E_RNA) where: Base-Base interactions energy: -290.358 where: short stacking energy: -106.485 Base-Backbone interact. energy: 0.070 local terms energy: -117.779514 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -131.192722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.192722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.192722 (E_RNA) where: Base-Base interactions energy: -49.015 where: short stacking energy: -30.977 Base-Backbone interact. energy: 0.199 local terms energy: -82.375878 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -564.248727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248727 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.014 local terms energy: -164.702294 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -26.107 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: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -565.894817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894817 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.002 local terms energy: -161.700877 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -550.904829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.904829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904829 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.001 local terms energy: -155.619787 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -553.857053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.857053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.857053 (E_RNA) where: Base-Base interactions energy: -399.759 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.284 local terms energy: -153.814537 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -527.026883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.026883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.026883 (E_RNA) where: Base-Base interactions energy: -377.938 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.001 local terms energy: -149.087968 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -45.625 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -454.854508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.854508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.854508 (E_RNA) where: Base-Base interactions energy: -317.785 where: short stacking energy: -118.029 Base-Backbone interact. energy: -0.795 local terms energy: -136.274756 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -37.523 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -454.321237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.321237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.321237 (E_RNA) where: Base-Base interactions energy: -327.205 where: short stacking energy: -126.788 Base-Backbone interact. energy: 2.741 local terms energy: -129.857728 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -29.798 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -328.159819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.159819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.159819 (E_RNA) where: Base-Base interactions energy: -224.992 where: short stacking energy: -104.353 Base-Backbone interact. energy: 0.047 local terms energy: -103.214699 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -399.099437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.099437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.099437 (E_RNA) where: Base-Base interactions energy: -283.789 where: short stacking energy: -103.691 Base-Backbone interact. energy: -0.419 local terms energy: -114.891770 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -153.569537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.569537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.569537 (E_RNA) where: Base-Base interactions energy: -76.987 where: short stacking energy: -40.538 Base-Backbone interact. energy: 0.666 local terms energy: -77.248051 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: 2.931 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -571.170533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.170533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.170533 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.018 local terms energy: -161.612709 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -559.149478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.149478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.149478 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.213 local terms energy: -159.316753 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.809 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -548.624065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.624065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.624065 (E_RNA) where: Base-Base interactions energy: -394.091 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.157 local terms energy: -154.409219 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -545.333802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.333802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.333802 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.122 local terms energy: -161.152840 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -542.311365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.311365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.311365 (E_RNA) where: Base-Base interactions energy: -378.919 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.489 local terms energy: -162.902905 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.822 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: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -462.582731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.582731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.582731 (E_RNA) where: Base-Base interactions energy: -344.297 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.675 local terms energy: -117.611009 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -456.542462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.542462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.542462 (E_RNA) where: Base-Base interactions energy: -338.187 where: short stacking energy: -136.078 Base-Backbone interact. energy: 1.704 local terms energy: -120.059178 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -437.606273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.606273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.606273 (E_RNA) where: Base-Base interactions energy: -312.704 where: short stacking energy: -121.019 Base-Backbone interact. energy: 1.311 local terms energy: -126.213391 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -292.537821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.537821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.537821 (E_RNA) where: Base-Base interactions energy: -188.283 where: short stacking energy: -81.969 Base-Backbone interact. energy: -1.233 local terms energy: -103.022750 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -131.211828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.211828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.211828 (E_RNA) where: Base-Base interactions energy: -47.492 where: short stacking energy: -47.492 Base-Backbone interact. energy: 1.917 local terms energy: -85.637290 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -569.453027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.453027 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.179 local terms energy: -170.864122 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -561.347167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.347167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.347167 (E_RNA) where: Base-Base interactions energy: -400.007 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.010 local terms energy: -161.330613 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -50.032 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -557.786083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.786083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786083 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.011 local terms energy: -165.180919 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -538.180663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.180663 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.297 local terms energy: -153.300892 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -537.105217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.105217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.105217 (E_RNA) where: Base-Base interactions energy: -382.761 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.028 local terms energy: -154.316757 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -435.906780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.906780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.906780 (E_RNA) where: Base-Base interactions energy: -305.874 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.834 local terms energy: -129.198846 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -28.758 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -448.206957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.206957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.206957 (E_RNA) where: Base-Base interactions energy: -327.497 where: short stacking energy: -126.886 Base-Backbone interact. energy: 0.010 local terms energy: -120.720220 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -453.293290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.293290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.293290 (E_RNA) where: Base-Base interactions energy: -337.171 where: short stacking energy: -127.557 Base-Backbone interact. energy: -0.579 local terms energy: -115.542960 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -319.142644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.142644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.142644 (E_RNA) where: Base-Base interactions energy: -201.136 where: short stacking energy: -82.115 Base-Backbone interact. energy: -0.072 local terms energy: -117.934896 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -15.553 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -137.360690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.360690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.360690 (E_RNA) where: Base-Base interactions energy: -57.936 where: short stacking energy: -42.862 Base-Backbone interact. energy: 1.309 local terms energy: -80.733355 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -565.328983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328983 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.002 local terms energy: -160.085698 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.028 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: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -560.300564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.300564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300564 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.151 local terms energy: -158.796587 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.939 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: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -565.863939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.863939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863939 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.041 local terms energy: -158.251517 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -52.719 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -538.511949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.511949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.511949 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.040 local terms energy: -150.853798 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -541.094386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.094386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.094386 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -149.733 Base-Backbone interact. energy: 0.263 local terms energy: -150.509659 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -454.731402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.731402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.731402 (E_RNA) where: Base-Base interactions energy: -332.308 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.251 local terms energy: -122.172256 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -35.792 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: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -437.090086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.090086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.090086 (E_RNA) where: Base-Base interactions energy: -308.982 where: short stacking energy: -113.464 Base-Backbone interact. energy: -1.166 local terms energy: -126.942680 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -471.569631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.569631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.569631 (E_RNA) where: Base-Base interactions energy: -335.739 where: short stacking energy: -129.321 Base-Backbone interact. energy: -0.096 local terms energy: -135.734274 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -38.158 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: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -322.862260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.862260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.862260 (E_RNA) where: Base-Base interactions energy: -214.010 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.249 local terms energy: -109.625499 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -131.006532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.006532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.006532 (E_RNA) where: Base-Base interactions energy: -46.888 where: short stacking energy: -38.621 Base-Backbone interact. energy: 0.380 local terms energy: -85.298920 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -580.687800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.687800 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.019 local terms energy: -167.479088 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -546.395183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.395183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.395183 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.283 local terms energy: -150.903472 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -571.954681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.954681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954681 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.001 local terms energy: -172.725768 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -542.326791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.326791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326791 (E_RNA) where: Base-Base interactions energy: -385.995 where: short stacking energy: -152.793 Base-Backbone interact. energy: 0.127 local terms energy: -156.459296 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -536.351101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.351101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.351101 (E_RNA) where: Base-Base interactions energy: -389.901 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.002 local terms energy: -146.689099 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -470.494031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.494031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.494031 (E_RNA) where: Base-Base interactions energy: -334.844 where: short stacking energy: -126.592 Base-Backbone interact. energy: 1.859 local terms energy: -137.509247 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -37.505 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: 458 Temperature: 1.200000 Total energy: -470.495865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.495865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.495865 (E_RNA) where: Base-Base interactions energy: -342.304 where: short stacking energy: -134.244 Base-Backbone interact. energy: 0.182 local terms energy: -128.373818 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -431.217772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.217772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.217772 (E_RNA) where: Base-Base interactions energy: -317.499 where: short stacking energy: -117.768 Base-Backbone interact. energy: -0.064 local terms energy: -113.654909 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -33.383 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: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -304.190664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.190664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.190664 (E_RNA) where: Base-Base interactions energy: -197.196 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.238 local terms energy: -106.756122 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -130.355732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.355732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.355732 (E_RNA) where: Base-Base interactions energy: -52.423 where: short stacking energy: -41.971 Base-Backbone interact. energy: -0.854 local terms energy: -77.078230 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: 2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -566.739794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.739794 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.332 local terms energy: -161.801952 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.430 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: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -557.188232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.188232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188232 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.001 local terms energy: -155.723421 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -551.225932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.225932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.225932 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.021 local terms energy: -162.153457 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.688 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: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -546.673173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673173 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.001 local terms energy: -150.263115 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.537 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -549.199715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.199715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199715 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.002 local terms energy: -161.683659 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -21.604 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: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -461.631139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.631139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.631139 (E_RNA) where: Base-Base interactions energy: -336.242 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.578 local terms energy: -124.811639 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -35.960 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: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -437.618342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.618342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.618342 (E_RNA) where: Base-Base interactions energy: -300.820 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.801 local terms energy: -135.997623 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -463.657251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.657251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.657251 (E_RNA) where: Base-Base interactions energy: -336.481 where: short stacking energy: -123.627 Base-Backbone interact. energy: 0.193 local terms energy: -127.369420 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -320.999415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.999415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.999415 (E_RNA) where: Base-Base interactions energy: -217.749 where: short stacking energy: -94.919 Base-Backbone interact. energy: 0.194 local terms energy: -103.444834 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -21.487 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -135.724430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.724430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.724430 (E_RNA) where: Base-Base interactions energy: -54.950 where: short stacking energy: -36.347 Base-Backbone interact. energy: 0.086 local terms energy: -80.860713 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -573.471863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.471863 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.003 local terms energy: -161.633941 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.181 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -565.157053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.157053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157053 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.620 local terms energy: -164.212583 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.818 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -555.152611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152611 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.011 local terms energy: -163.693646 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -22.094 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: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -530.526736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.526736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526736 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.005 local terms energy: -145.909350 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -45.820 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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -541.859788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.859788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.859788 (E_RNA) where: Base-Base interactions energy: -395.238 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.001 local terms energy: -147.930507 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -48.843 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: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -473.436596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.436596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.436596 (E_RNA) where: Base-Base interactions energy: -345.174 where: short stacking energy: -129.617 Base-Backbone interact. energy: -1.894 local terms energy: -126.368312 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -474.495911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.495911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.495911 (E_RNA) where: Base-Base interactions energy: -340.118 where: short stacking energy: -135.164 Base-Backbone interact. energy: 0.157 local terms energy: -134.535340 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -454.363612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.363612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.363612 (E_RNA) where: Base-Base interactions energy: -328.520 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.434 local terms energy: -125.410213 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -308.868560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.868560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.868560 (E_RNA) where: Base-Base interactions energy: -201.409 where: short stacking energy: -89.784 Base-Backbone interact. energy: -0.277 local terms energy: -107.182695 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -146.454509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.454509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.454509 (E_RNA) where: Base-Base interactions energy: -64.796 where: short stacking energy: -43.685 Base-Backbone interact. energy: 0.393 local terms energy: -82.050876 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -571.870271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.870271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.870271 (E_RNA) where: Base-Base interactions energy: -403.274 where: short stacking energy: -157.420 Base-Backbone interact. energy: -1.264 local terms energy: -167.332389 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -558.459248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.459248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.459248 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.244 local terms energy: -152.470738 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.995 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: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -553.131674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131674 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.001 local terms energy: -154.434429 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -534.848384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.848384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848384 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -147.523 Base-Backbone interact. energy: -0.005 local terms energy: -145.341620 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -531.847258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.847258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.847258 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.041 local terms energy: -150.545826 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -41.871 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -472.108779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.108779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.108779 (E_RNA) where: Base-Base interactions energy: -345.101 where: short stacking energy: -124.921 Base-Backbone interact. energy: 1.134 local terms energy: -128.142068 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -480.585321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.585321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.585321 (E_RNA) where: Base-Base interactions energy: -345.603 where: short stacking energy: -133.550 Base-Backbone interact. energy: 2.149 local terms energy: -137.131961 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -35.645 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: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -448.439326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.439326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.439326 (E_RNA) where: Base-Base interactions energy: -328.852 where: short stacking energy: -128.150 Base-Backbone interact. energy: 1.969 local terms energy: -121.556221 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -27.245 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -306.471043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.471043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.471043 (E_RNA) where: Base-Base interactions energy: -195.172 where: short stacking energy: -80.970 Base-Backbone interact. energy: -0.719 local terms energy: -110.580655 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -166.940522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.940522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.940522 (E_RNA) where: Base-Base interactions energy: -79.309 where: short stacking energy: -42.057 Base-Backbone interact. energy: -0.313 local terms energy: -87.318475 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -1.833 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -566.792260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792260 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.182 local terms energy: -164.073038 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -556.958664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.958664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958664 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.002 local terms energy: -152.620023 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -555.670487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670487 (E_RNA) where: Base-Base interactions energy: -398.640 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.287 local terms energy: -158.386914 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -548.724723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.724723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.724723 (E_RNA) where: Base-Base interactions energy: -386.333 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.001 local terms energy: -162.391108 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -543.803379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.803379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803379 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -158.141 Base-Backbone interact. energy: 0.980 local terms energy: -151.198660 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -471.966949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.966949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.966949 (E_RNA) where: Base-Base interactions energy: -338.589 where: short stacking energy: -132.383 Base-Backbone interact. energy: 3.643 local terms energy: -137.021211 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -36.988 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: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -433.116218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.116218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.116218 (E_RNA) where: Base-Base interactions energy: -312.802 where: short stacking energy: -115.633 Base-Backbone interact. energy: 1.459 local terms energy: -121.773254 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -29.590 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -444.969985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.969985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.969985 (E_RNA) where: Base-Base interactions energy: -324.728 where: short stacking energy: -129.684 Base-Backbone interact. energy: 4.246 local terms energy: -124.488597 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -321.552761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.552761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.552761 (E_RNA) where: Base-Base interactions energy: -204.536 where: short stacking energy: -97.739 Base-Backbone interact. energy: 0.076 local terms energy: -117.850731 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -160.460438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.460438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.460438 (E_RNA) where: Base-Base interactions energy: -70.526 where: short stacking energy: -29.172 Base-Backbone interact. energy: -0.242 local terms energy: -89.692411 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -0.963 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: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -570.646644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.646644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646644 (E_RNA) where: Base-Base interactions energy: -405.849 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.122 local terms energy: -165.242087 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -559.085432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.085432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.085432 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.001 local terms energy: -154.102437 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -551.388653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.388653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.388653 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.002 local terms energy: -157.294625 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -546.715964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.715964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.715964 (E_RNA) where: Base-Base interactions energy: -398.573 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.001 local terms energy: -148.815967 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -22.546 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: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -539.182616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.182616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.182616 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.012 local terms energy: -151.927223 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -456.082641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.082641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.082641 (E_RNA) where: Base-Base interactions energy: -325.904 where: short stacking energy: -123.135 Base-Backbone interact. energy: 2.275 local terms energy: -132.453968 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -441.967218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.967218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.967218 (E_RNA) where: Base-Base interactions energy: -326.803 where: short stacking energy: -114.722 Base-Backbone interact. energy: -0.797 local terms energy: -114.367575 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -30.088 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -423.680935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.680935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.680935 (E_RNA) where: Base-Base interactions energy: -304.731 where: short stacking energy: -109.420 Base-Backbone interact. energy: -0.697 local terms energy: -120.023438 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -315.922900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.922900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.922900 (E_RNA) where: Base-Base interactions energy: -211.725 where: short stacking energy: -93.729 Base-Backbone interact. energy: -0.046 local terms energy: -104.152523 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -124.674047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.674047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.674047 (E_RNA) where: Base-Base interactions energy: -57.832 where: short stacking energy: -40.643 Base-Backbone interact. energy: -0.179 local terms energy: -66.663067 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -8.985 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: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -571.704287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704287 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.004 local terms energy: -165.983263 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -560.492188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.492188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.492188 (E_RNA) where: Base-Base interactions energy: -402.145 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.002 local terms energy: -159.161208 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.262 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: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -556.298014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.298014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298014 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.021 local terms energy: -161.128920 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -551.231123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.231123 (E_RNA) where: Base-Base interactions energy: -397.339 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.572 local terms energy: -153.320293 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -532.163435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.163435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.163435 (E_RNA) where: Base-Base interactions energy: -384.840 where: short stacking energy: -152.902 Base-Backbone interact. energy: 1.235 local terms energy: -148.754119 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -23.792 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: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -438.033292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.033292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.033292 (E_RNA) where: Base-Base interactions energy: -317.090 where: short stacking energy: -114.259 Base-Backbone interact. energy: -0.513 local terms energy: -120.429710 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -465.252541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.252541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.252541 (E_RNA) where: Base-Base interactions energy: -332.148 where: short stacking energy: -126.974 Base-Backbone interact. energy: 1.407 local terms energy: -134.512363 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -434.418880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.418880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.418880 (E_RNA) where: Base-Base interactions energy: -307.708 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.369 local terms energy: -126.341878 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -30.068 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: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -329.718667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.718667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.718667 (E_RNA) where: Base-Base interactions energy: -202.976 where: short stacking energy: -93.944 Base-Backbone interact. energy: -0.462 local terms energy: -126.281529 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -129.505828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.505828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.505828 (E_RNA) where: Base-Base interactions energy: -46.662 where: short stacking energy: -46.497 Base-Backbone interact. energy: 1.170 local terms energy: -84.014112 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -574.740873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.740873 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.001 local terms energy: -165.302081 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -563.656446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.656446 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.005 local terms energy: -158.085505 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -27.865 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: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -546.538813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.538813 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.078 local terms energy: -159.426138 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -540.019600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.019600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.019600 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.035 local terms energy: -159.937775 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -536.514857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.514857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514857 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.003 local terms energy: -149.006595 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -20.139 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: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -461.993903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.993903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.993903 (E_RNA) where: Base-Base interactions energy: -335.975 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.053 local terms energy: -125.965848 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -34.733 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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -420.020770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.020770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.020770 (E_RNA) where: Base-Base interactions energy: -303.145 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.290 local terms energy: -116.585587 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -23.648 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: 465 Temperature: 1.250000 Total energy: -436.903536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.903536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.903536 (E_RNA) where: Base-Base interactions energy: -307.857 where: short stacking energy: -114.087 Base-Backbone interact. energy: 0.302 local terms energy: -129.348576 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -345.714919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.714919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.714919 (E_RNA) where: Base-Base interactions energy: -232.448 where: short stacking energy: -94.903 Base-Backbone interact. energy: -0.136 local terms energy: -113.130795 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -132.233937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.233937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.233937 (E_RNA) where: Base-Base interactions energy: -52.877 where: short stacking energy: -33.808 Base-Backbone interact. energy: -0.284 local terms energy: -79.073202 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: 0.171 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: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -563.239791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.239791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.239791 (E_RNA) where: Base-Base interactions energy: -404.487 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.003 local terms energy: -160.389597 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -571.081535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081535 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.015 local terms energy: -168.918926 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -24.624 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -558.058350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058350 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.293 local terms energy: -158.262574 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -22.816 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: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -547.734056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.734056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.734056 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.002 local terms energy: -149.996050 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -531.552920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.552920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552920 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.027 local terms energy: -148.189463 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.913 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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -479.972148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.972148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.972148 (E_RNA) where: Base-Base interactions energy: -349.067 where: short stacking energy: -127.467 Base-Backbone interact. energy: -0.700 local terms energy: -130.205421 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -476.043922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.043922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.043922 (E_RNA) where: Base-Base interactions energy: -350.601 where: short stacking energy: -132.421 Base-Backbone interact. energy: 0.157 local terms energy: -125.599698 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -436.447415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.447415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.447415 (E_RNA) where: Base-Base interactions energy: -314.279 where: short stacking energy: -126.000 Base-Backbone interact. energy: 2.398 local terms energy: -124.566036 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -31.072 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -338.709832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.709832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.709832 (E_RNA) where: Base-Base interactions energy: -223.374 where: short stacking energy: -88.812 Base-Backbone interact. energy: -0.394 local terms energy: -114.942759 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -122.710939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.710939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.710939 (E_RNA) where: Base-Base interactions energy: -38.075 where: short stacking energy: -30.800 Base-Backbone interact. energy: -0.778 local terms energy: -84.315288 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: 2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -560.544055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.544055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.544055 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.002 local terms energy: -147.964128 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -559.222390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222390 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.049 local terms energy: -153.472777 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -551.709767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.709767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.709767 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.697 local terms energy: -152.756564 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -544.720740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.720740 (E_RNA) where: Base-Base interactions energy: -387.815 where: short stacking energy: -149.974 Base-Backbone interact. energy: -0.281 local terms energy: -156.624895 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -542.423164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.423164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423164 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -157.604 Base-Backbone interact. energy: 0.943 local terms energy: -147.455519 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -470.104171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.104171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.104171 (E_RNA) where: Base-Base interactions energy: -328.050 where: short stacking energy: -121.565 Base-Backbone interact. energy: 0.578 local terms energy: -142.632082 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -477.763696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.763696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.763696 (E_RNA) where: Base-Base interactions energy: -342.397 where: short stacking energy: -125.242 Base-Backbone interact. energy: -0.420 local terms energy: -134.946727 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -421.007787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.007787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.007787 (E_RNA) where: Base-Base interactions energy: -301.397 where: short stacking energy: -112.975 Base-Backbone interact. energy: -0.176 local terms energy: -119.434960 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -349.190342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.190342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.190342 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.128 local terms energy: -106.438785 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -25.569 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: 467 Temperature: 1.350000 Total energy: -135.094910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.094910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.094910 (E_RNA) where: Base-Base interactions energy: -45.448 where: short stacking energy: -35.952 Base-Backbone interact. energy: 2.119 local terms energy: -91.766305 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -561.975515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.975515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.975515 (E_RNA) where: Base-Base interactions energy: -395.578 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.020 local terms energy: -166.377103 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.002 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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -565.247548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247548 (E_RNA) where: Base-Base interactions energy: -401.409 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.019 local terms energy: -166.079493 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -551.735801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.735801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735801 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.281 local terms energy: -162.042463 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -26.123 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: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -540.304708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.304708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.304708 (E_RNA) where: Base-Base interactions energy: -389.517 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.015 local terms energy: -150.773515 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -18.017 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -535.201798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.201798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.201798 (E_RNA) where: Base-Base interactions energy: -388.926 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.022 local terms energy: -146.253808 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.649 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: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -473.724461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.724461 (E_RNA) where: Base-Base interactions energy: -333.337 where: short stacking energy: -135.039 Base-Backbone interact. energy: 1.145 local terms energy: -141.533179 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -36.349 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -454.962752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.962752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.962752 (E_RNA) where: Base-Base interactions energy: -338.210 where: short stacking energy: -132.287 Base-Backbone interact. energy: 0.402 local terms energy: -117.154691 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -26.447 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: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -460.160548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.160548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.160548 (E_RNA) where: Base-Base interactions energy: -340.821 where: short stacking energy: -128.049 Base-Backbone interact. energy: 3.877 local terms energy: -123.216340 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -339.558328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.558328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.558328 (E_RNA) where: Base-Base interactions energy: -227.840 where: short stacking energy: -89.132 Base-Backbone interact. energy: -0.133 local terms energy: -111.585397 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -122.235204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.235204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.235204 (E_RNA) where: Base-Base interactions energy: -56.931 where: short stacking energy: -45.380 Base-Backbone interact. energy: 1.224 local terms energy: -66.528005 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: 4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -562.336430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336430 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.001 local terms energy: -152.887985 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.680 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: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -562.040544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.040544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040544 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.125 local terms energy: -148.985465 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -561.321606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.321606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.321606 (E_RNA) where: Base-Base interactions energy: -406.755 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.000 local terms energy: -156.423184 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -542.928876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.928876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.928876 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.004 local terms energy: -150.399408 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -531.722564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.722564 (E_RNA) where: Base-Base interactions energy: -383.637 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.004 local terms energy: -148.081551 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.088 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -480.718980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.718980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.718980 (E_RNA) where: Base-Base interactions energy: -358.300 where: short stacking energy: -135.451 Base-Backbone interact. energy: 0.621 local terms energy: -123.040331 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -450.944971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.944971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.944971 (E_RNA) where: Base-Base interactions energy: -323.349 where: short stacking energy: -123.114 Base-Backbone interact. energy: -0.349 local terms energy: -127.247006 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -450.860495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.860495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.860495 (E_RNA) where: Base-Base interactions energy: -332.323 where: short stacking energy: -127.112 Base-Backbone interact. energy: -0.762 local terms energy: -117.774894 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -35.170 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: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -333.942561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.942561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.942561 (E_RNA) where: Base-Base interactions energy: -229.551 where: short stacking energy: -103.901 Base-Backbone interact. energy: 1.843 local terms energy: -106.234577 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -22.612 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: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -128.764455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.764455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.764455 (E_RNA) where: Base-Base interactions energy: -45.550 where: short stacking energy: -41.036 Base-Backbone interact. energy: -0.717 local terms energy: -82.497041 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: 1.120 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: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -571.620309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.620309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.620309 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.025 local terms energy: -163.217689 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -561.316440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.316440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316440 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.264 local terms energy: -154.427278 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.310 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: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -558.042249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.042249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.042249 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.000 local terms energy: -154.112278 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -24.423 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: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -550.381368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.381368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381368 (E_RNA) where: Base-Base interactions energy: -384.590 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.002 local terms energy: -165.789610 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -547.288723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.288723 (E_RNA) where: Base-Base interactions energy: -389.939 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.288 local terms energy: -157.062199 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -458.902568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.902568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.902568 (E_RNA) where: Base-Base interactions energy: -333.162 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.530 local terms energy: -125.210498 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -445.783408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.783408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.783408 (E_RNA) where: Base-Base interactions energy: -315.196 where: short stacking energy: -127.286 Base-Backbone interact. energy: -0.663 local terms energy: -129.925068 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -430.973680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.973680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.973680 (E_RNA) where: Base-Base interactions energy: -302.458 where: short stacking energy: -111.486 Base-Backbone interact. energy: -0.542 local terms energy: -127.973649 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -30.266 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -340.758372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.758372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.758372 (E_RNA) where: Base-Base interactions energy: -230.959 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.701 local terms energy: -109.097881 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -21.917 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -122.449475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.449475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.449475 (E_RNA) where: Base-Base interactions energy: -45.798 where: short stacking energy: -30.658 Base-Backbone interact. energy: -0.374 local terms energy: -76.277370 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: 3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -569.996400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.996400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.996400 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.003 local terms energy: -164.232968 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -556.387062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387062 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.204 local terms energy: -165.941825 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.245 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: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -551.105177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.105177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105177 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.041 local terms energy: -157.322799 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.666 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: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -551.285558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285558 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.001 local terms energy: -162.014477 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -52.804 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: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -538.990199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.990199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990199 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.010 local terms energy: -154.114616 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.841 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: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -462.608518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.608518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.608518 (E_RNA) where: Base-Base interactions energy: -336.075 where: short stacking energy: -136.847 Base-Backbone interact. energy: 1.229 local terms energy: -127.762521 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -472.398206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.398206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.398206 (E_RNA) where: Base-Base interactions energy: -342.849 where: short stacking energy: -129.157 Base-Backbone interact. energy: -1.544 local terms energy: -128.005211 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -31.841 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: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -449.118269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.118269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.118269 (E_RNA) where: Base-Base interactions energy: -320.157 where: short stacking energy: -124.167 Base-Backbone interact. energy: 0.035 local terms energy: -128.996863 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -338.889385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.889385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.889385 (E_RNA) where: Base-Base interactions energy: -221.523 where: short stacking energy: -85.084 Base-Backbone interact. energy: 0.126 local terms energy: -117.491885 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -21.302 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -131.393446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.393446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.393446 (E_RNA) where: Base-Base interactions energy: -37.472 where: short stacking energy: -34.212 Base-Backbone interact. energy: 0.050 local terms energy: -93.971143 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -566.439345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.439345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439345 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.002 local terms energy: -160.859012 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -577.760163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760163 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.044 local terms energy: -166.251176 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -544.183030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.183030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.183030 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.266 local terms energy: -160.466231 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -537.136070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.136070 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.042 local terms energy: -149.701663 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -535.014361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.014361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.014361 (E_RNA) where: Base-Base interactions energy: -381.328 where: short stacking energy: -148.609 Base-Backbone interact. energy: 0.142 local terms energy: -153.828380 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.478 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -479.221198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.221198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.221198 (E_RNA) where: Base-Base interactions energy: -338.015 where: short stacking energy: -133.136 Base-Backbone interact. energy: -1.013 local terms energy: -140.192600 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -447.831667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.831667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.831667 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -118.401 Base-Backbone interact. energy: -0.232 local terms energy: -133.948890 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -460.028068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.028068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.028068 (E_RNA) where: Base-Base interactions energy: -337.129 where: short stacking energy: -127.842 Base-Backbone interact. energy: 1.440 local terms energy: -124.339526 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -30.000 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: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -341.925321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.925321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.925321 (E_RNA) where: Base-Base interactions energy: -232.714 where: short stacking energy: -93.531 Base-Backbone interact. energy: -0.472 local terms energy: -108.738591 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -137.346083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.346083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.346083 (E_RNA) where: Base-Base interactions energy: -54.183 where: short stacking energy: -44.353 Base-Backbone interact. energy: -0.727 local terms energy: -82.436428 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -566.939166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.939166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.939166 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.000 local terms energy: -160.078612 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -47.783 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -570.215734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215734 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.569494 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -551.248411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.248411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.248411 (E_RNA) where: Base-Base interactions energy: -391.442 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.003 local terms energy: -159.803662 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.508 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: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -549.484626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484626 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.001 local terms energy: -152.830107 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.987 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -537.131347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.131347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131347 (E_RNA) where: Base-Base interactions energy: -379.017 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.007 local terms energy: -158.269238 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -479.439191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.439191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.439191 (E_RNA) where: Base-Base interactions energy: -351.264 where: short stacking energy: -125.827 Base-Backbone interact. energy: 1.122 local terms energy: -129.297165 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -36.595 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: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -449.027914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.027914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.027914 (E_RNA) where: Base-Base interactions energy: -327.779 where: short stacking energy: -131.825 Base-Backbone interact. energy: 0.464 local terms energy: -121.712425 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -33.349 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: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -485.812738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.812738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.812738 (E_RNA) where: Base-Base interactions energy: -354.115 where: short stacking energy: -138.122 Base-Backbone interact. energy: 0.269 local terms energy: -131.966716 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -39.023 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: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -321.693913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.693913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.693913 (E_RNA) where: Base-Base interactions energy: -210.891 where: short stacking energy: -87.113 Base-Backbone interact. energy: -0.611 local terms energy: -110.191483 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -138.387753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.387753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.387753 (E_RNA) where: Base-Base interactions energy: -54.181 where: short stacking energy: -38.067 Base-Backbone interact. energy: 1.299 local terms energy: -85.506439 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -4.120 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: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -562.161105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.161105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161105 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.002 local terms energy: -163.078981 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -25.131 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -563.397501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.397501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.397501 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.001 local terms energy: -162.508530 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -51.956 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: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -554.030715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.030715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030715 (E_RNA) where: Base-Base interactions energy: -392.893 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.000 local terms energy: -161.137318 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.188 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: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -549.287426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287426 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.141 local terms energy: -156.190812 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -545.915041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.915041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915041 (E_RNA) where: Base-Base interactions energy: -390.124 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.008 local terms energy: -155.782934 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -483.311722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.311722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.311722 (E_RNA) where: Base-Base interactions energy: -350.840 where: short stacking energy: -128.952 Base-Backbone interact. energy: 1.134 local terms energy: -133.605660 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -33.137 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: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -469.105220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.105220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.105220 (E_RNA) where: Base-Base interactions energy: -350.980 where: short stacking energy: -131.599 Base-Backbone interact. energy: 4.547 local terms energy: -122.672761 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -31.371 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: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -457.714564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.714564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.714564 (E_RNA) where: Base-Base interactions energy: -324.835 where: short stacking energy: -126.443 Base-Backbone interact. energy: -0.899 local terms energy: -131.981081 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -32.703 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: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -286.034146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.034146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.034146 (E_RNA) where: Base-Base interactions energy: -188.960 where: short stacking energy: -68.105 Base-Backbone interact. energy: 5.619 local terms energy: -102.692997 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -11.140 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: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -130.434139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.434139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.434139 (E_RNA) where: Base-Base interactions energy: -48.831 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.360 local terms energy: -81.243432 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 3.462 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -575.128500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.128500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.128500 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.001 local terms energy: -166.293379 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -555.968313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968313 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.138 local terms energy: -149.988821 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -558.637442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.637442 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.002 local terms energy: -163.716991 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -28.810 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: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -560.420336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.420336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.420336 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.006 local terms energy: -162.778297 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -28.607 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: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -535.909492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.909492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.909492 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.025 local terms energy: -139.037540 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.166 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: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -478.358384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.358384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.358384 (E_RNA) where: Base-Base interactions energy: -362.020 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.744 local terms energy: -115.594594 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -30.821 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -460.884857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.884857 (E_RNA) where: Base-Base interactions energy: -331.468 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.974 local terms energy: -128.442694 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -455.194902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.194902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.194902 (E_RNA) where: Base-Base interactions energy: -330.517 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.783 local terms energy: -123.895174 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -33.546 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: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -317.414462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.414462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.414462 (E_RNA) where: Base-Base interactions energy: -207.713 where: short stacking energy: -87.298 Base-Backbone interact. energy: 0.697 local terms energy: -110.398333 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -147.849714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.849714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.849714 (E_RNA) where: Base-Base interactions energy: -61.160 where: short stacking energy: -51.044 Base-Backbone interact. energy: -0.538 local terms energy: -86.151282 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -548.086143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.086143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086143 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.307 local terms energy: -146.656546 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -565.214434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.214434 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.003 local terms energy: -170.866599 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -559.966738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.966738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.966738 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.214 local terms energy: -159.669101 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.327 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -534.304595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.304595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.304595 (E_RNA) where: Base-Base interactions energy: -384.256 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.000 local terms energy: -150.406103 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -539.647243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.647243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.647243 (E_RNA) where: Base-Base interactions energy: -391.270 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.214 local terms energy: -148.163235 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -480.069908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.069908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.069908 (E_RNA) where: Base-Base interactions energy: -351.900 where: short stacking energy: -124.882 Base-Backbone interact. energy: -2.304 local terms energy: -125.865517 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -466.660373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.660373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.660373 (E_RNA) where: Base-Base interactions energy: -323.948 where: short stacking energy: -122.822 Base-Backbone interact. energy: 1.216 local terms energy: -143.928158 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -35.106 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: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -425.419404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.419404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.419404 (E_RNA) where: Base-Base interactions energy: -298.753 where: short stacking energy: -114.059 Base-Backbone interact. energy: -1.224 local terms energy: -125.442761 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -315.278422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.278422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.278422 (E_RNA) where: Base-Base interactions energy: -208.691 where: short stacking energy: -91.796 Base-Backbone interact. energy: -0.388 local terms energy: -106.199877 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -21.560 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: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -143.263004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.263004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.263004 (E_RNA) where: Base-Base interactions energy: -62.881 where: short stacking energy: -27.205 Base-Backbone interact. energy: 1.583 local terms energy: -81.965283 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: 1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -567.123918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.123918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123918 (E_RNA) where: Base-Base interactions energy: -407.442 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.248 local terms energy: -159.433834 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.036 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: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -560.160029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.160029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160029 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.246 local terms energy: -162.471807 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -552.088058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088058 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.000 local terms energy: -158.402599 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -548.468499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.468499 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.001 local terms energy: -164.067272 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -48.300 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: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -538.249930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.249930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.249930 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.788 local terms energy: -146.130395 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -466.860001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.860001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.860001 (E_RNA) where: Base-Base interactions energy: -338.789 where: short stacking energy: -127.057 Base-Backbone interact. energy: 1.717 local terms energy: -129.788531 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -466.943585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.943585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.943585 (E_RNA) where: Base-Base interactions energy: -335.545 where: short stacking energy: -123.926 Base-Backbone interact. energy: -0.055 local terms energy: -131.344011 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -446.111103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.111103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.111103 (E_RNA) where: Base-Base interactions energy: -323.395 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.369 local terms energy: -123.547651 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -333.294180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.294180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.294180 (E_RNA) where: Base-Base interactions energy: -230.977 where: short stacking energy: -91.204 Base-Backbone interact. energy: 0.362 local terms energy: -102.678729 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -155.769700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.769700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.769700 (E_RNA) where: Base-Base interactions energy: -72.986 where: short stacking energy: -36.981 Base-Backbone interact. energy: 1.819 local terms energy: -84.602873 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -1.667 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: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -566.728930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.728930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728930 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.413 local terms energy: -159.476267 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -562.230192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.230192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230192 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.130 local terms energy: -163.863594 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -554.482778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.482778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.482778 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.003 local terms energy: -155.310319 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -547.808369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.808369 (E_RNA) where: Base-Base interactions energy: -395.497 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.156 local terms energy: -152.214338 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -525.625608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.625608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.625608 (E_RNA) where: Base-Base interactions energy: -379.796 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.091 local terms energy: -145.738353 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -457.307558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.307558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.307558 (E_RNA) where: Base-Base interactions energy: -322.364 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.339 local terms energy: -134.604628 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -36.499 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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -443.900059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.900059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.900059 (E_RNA) where: Base-Base interactions energy: -320.410 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.343 local terms energy: -123.146732 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -444.136947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.136947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.136947 (E_RNA) where: Base-Base interactions energy: -311.140 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.440 local terms energy: -132.557250 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -31.547 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -360.116027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.116027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.116027 (E_RNA) where: Base-Base interactions energy: -255.646 where: short stacking energy: -101.610 Base-Backbone interact. energy: -0.066 local terms energy: -104.921538 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -122.944498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.944498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.944498 (E_RNA) where: Base-Base interactions energy: -34.364 where: short stacking energy: -34.315 Base-Backbone interact. energy: -0.429 local terms energy: -88.150957 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -18.189 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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -568.421960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.421960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.421960 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.008 local terms energy: -163.851600 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -574.132472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.132472 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.001 local terms energy: -163.798410 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.146 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: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -554.922368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.922368 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.004 local terms energy: -152.413334 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -550.736207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.736207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.736207 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.001 local terms energy: -152.893485 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -527.810864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.810864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.810864 (E_RNA) where: Base-Base interactions energy: -385.478 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.002 local terms energy: -142.331063 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -43.945 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -445.270377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.270377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.270377 (E_RNA) where: Base-Base interactions energy: -317.745 where: short stacking energy: -117.042 Base-Backbone interact. energy: 0.072 local terms energy: -127.953246 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -470.708338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.708338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.708338 (E_RNA) where: Base-Base interactions energy: -332.788 where: short stacking energy: -128.155 Base-Backbone interact. energy: 0.006 local terms energy: -137.925752 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -463.627359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.627359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.627359 (E_RNA) where: Base-Base interactions energy: -321.876 where: short stacking energy: -127.095 Base-Backbone interact. energy: -0.220 local terms energy: -141.531665 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -35.512 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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -332.855605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.855605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.855605 (E_RNA) where: Base-Base interactions energy: -217.513 where: short stacking energy: -87.834 Base-Backbone interact. energy: -0.198 local terms energy: -115.145223 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -139.193413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.193413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.193413 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.754 local terms energy: -97.230557 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -566.838608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.838608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838608 (E_RNA) where: Base-Base interactions energy: -403.933 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.005 local terms energy: -162.901256 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -554.677394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.677394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677394 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.003 local terms energy: -159.245578 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -561.348907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.348907 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.001 local terms energy: -162.499125 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -542.611478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.611478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.611478 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.314 local terms energy: -147.613137 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -45.108 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: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -532.408778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.408778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.408778 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.064 local terms energy: -149.160109 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -19.488 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: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -439.985724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.985724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.985724 (E_RNA) where: Base-Base interactions energy: -308.423 where: short stacking energy: -113.366 Base-Backbone interact. energy: -0.890 local terms energy: -130.672490 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -440.377964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.377964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.377964 (E_RNA) where: Base-Base interactions energy: -303.779 where: short stacking energy: -122.237 Base-Backbone interact. energy: -0.369 local terms energy: -136.229709 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -30.722 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: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -434.781866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.781866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.781866 (E_RNA) where: Base-Base interactions energy: -303.899 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.727 local terms energy: -130.155376 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -28.605 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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -330.254380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.254380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.254380 (E_RNA) where: Base-Base interactions energy: -222.788 where: short stacking energy: -86.838 Base-Backbone interact. energy: -0.220 local terms energy: -107.246018 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -140.999690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.999690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.999690 (E_RNA) where: Base-Base interactions energy: -56.147 where: short stacking energy: -46.688 Base-Backbone interact. energy: -0.136 local terms energy: -84.716831 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -8.026 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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -572.169593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.169593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.169593 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.365 local terms energy: -170.660265 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -559.812392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.812392 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.176 local terms energy: -154.470944 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -17.769 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: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -558.985371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985371 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.001 local terms energy: -160.840214 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -533.191794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.191794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.191794 (E_RNA) where: Base-Base interactions energy: -380.014 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.218 local terms energy: -152.958951 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -525.333868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.333868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333868 (E_RNA) where: Base-Base interactions energy: -385.095 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.019 local terms energy: -141.489745 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -456.360246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.360246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.360246 (E_RNA) where: Base-Base interactions energy: -320.058 where: short stacking energy: -116.670 Base-Backbone interact. energy: -1.267 local terms energy: -135.750726 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -456.654483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.654483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.654483 (E_RNA) where: Base-Base interactions energy: -328.741 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.413 local terms energy: -127.500500 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -434.862098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.862098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.862098 (E_RNA) where: Base-Base interactions energy: -317.597 where: short stacking energy: -118.445 Base-Backbone interact. energy: 0.757 local terms energy: -118.022742 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -324.254502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.254502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.254502 (E_RNA) where: Base-Base interactions energy: -207.246 where: short stacking energy: -89.495 Base-Backbone interact. energy: -1.143 local terms energy: -115.882838 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -193.340251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.340251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.340251 (E_RNA) where: Base-Base interactions energy: -105.536 where: short stacking energy: -61.731 Base-Backbone interact. energy: -0.628 local terms energy: -87.175955 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -558.520134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.520134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.520134 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.011 local terms energy: -162.208160 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.509 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: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -553.391312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.391312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.391312 (E_RNA) where: Base-Base interactions energy: -395.862 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.018 local terms energy: -157.720471 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -538.646955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.646955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.646955 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.004 local terms energy: -147.888940 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -561.976289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976289 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.000 local terms energy: -162.040072 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.948 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -526.174972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.174972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.174972 (E_RNA) where: Base-Base interactions energy: -380.218 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.157 local terms energy: -145.860062 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -18.564 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: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -439.191143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.191143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.191143 (E_RNA) where: Base-Base interactions energy: -319.541 where: short stacking energy: -124.127 Base-Backbone interact. energy: 1.303 local terms energy: -121.948555 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -447.792405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.792405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.792405 (E_RNA) where: Base-Base interactions energy: -318.623 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.566 local terms energy: -128.603542 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -27.800 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: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -461.629659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.629659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.629659 (E_RNA) where: Base-Base interactions energy: -329.545 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.295 local terms energy: -131.789603 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -34.883 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: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -386.008174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.008174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.008174 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.097 local terms energy: -126.709160 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -30.859 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: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -164.234286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.234286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.234286 (E_RNA) where: Base-Base interactions energy: -84.850 where: short stacking energy: -37.869 Base-Backbone interact. energy: -1.428 local terms energy: -78.073353 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: 4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -566.555752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555752 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.019 local terms energy: -162.850762 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -26.162 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: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -550.701443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.701443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.701443 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.002 local terms energy: -155.166179 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -47.522 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: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -558.898583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.898583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.898583 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.122 local terms energy: -161.556215 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -540.816214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.816214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816214 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.015 local terms energy: -161.011773 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.888 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: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -540.038399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.038399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.038399 (E_RNA) where: Base-Base interactions energy: -391.300 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.083 local terms energy: -148.712585 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -479.932417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.932417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.932417 (E_RNA) where: Base-Base interactions energy: -349.000 where: short stacking energy: -126.157 Base-Backbone interact. energy: 2.297 local terms energy: -133.229301 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -449.653378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.653378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.653378 (E_RNA) where: Base-Base interactions energy: -328.027 where: short stacking energy: -126.471 Base-Backbone interact. energy: -0.775 local terms energy: -120.850747 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -33.974 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: 483 Temperature: 1.250000 Total energy: -412.042903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.042903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.042903 (E_RNA) where: Base-Base interactions energy: -289.231 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.792 local terms energy: -122.019960 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -392.081541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.081541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.081541 (E_RNA) where: Base-Base interactions energy: -268.283 where: short stacking energy: -102.355 Base-Backbone interact. energy: -0.229 local terms energy: -123.569768 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -28.946 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: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -151.535954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.535954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.535954 (E_RNA) where: Base-Base interactions energy: -72.083 where: short stacking energy: -45.695 Base-Backbone interact. energy: 0.695 local terms energy: -80.147254 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -552.297344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.297344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297344 (E_RNA) where: Base-Base interactions energy: -392.921 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.001 local terms energy: -159.375873 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.098 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: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -570.709726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.709726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.709726 (E_RNA) where: Base-Base interactions energy: -405.459 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.008 local terms energy: -165.242531 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -558.887664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.887664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887664 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.531 local terms energy: -161.947491 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.462 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: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -555.312841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.312841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.312841 (E_RNA) where: Base-Base interactions energy: -401.028 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.002 local terms energy: -154.282967 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -535.912993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.912993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.912993 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.634 local terms energy: -154.340205 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -23.210 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: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -488.245001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.245001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.245001 (E_RNA) where: Base-Base interactions energy: -358.507 where: short stacking energy: -133.172 Base-Backbone interact. energy: -0.037 local terms energy: -129.701017 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -417.501040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.501040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.501040 (E_RNA) where: Base-Base interactions energy: -293.580 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.237 local terms energy: -123.683913 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -27.269 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: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -416.164733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.164733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.164733 (E_RNA) where: Base-Base interactions energy: -296.239 where: short stacking energy: -106.770 Base-Backbone interact. energy: 0.903 local terms energy: -120.829670 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -22.958 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: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -393.395195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.395195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.395195 (E_RNA) where: Base-Base interactions energy: -269.955 where: short stacking energy: -106.907 Base-Backbone interact. energy: -1.625 local terms energy: -121.814742 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -27.104 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: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -130.353504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.353504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.353504 (E_RNA) where: Base-Base interactions energy: -60.204 where: short stacking energy: -41.438 Base-Backbone interact. energy: 1.450 local terms energy: -71.599697 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: 10.063 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: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -570.080376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080376 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.122 local terms energy: -165.289933 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -557.105641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.105641 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.006 local terms energy: -153.274139 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -553.534914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.534914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.534914 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.618 local terms energy: -153.231023 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.708 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: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -553.871004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.871004 (E_RNA) where: Base-Base interactions energy: -399.966 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.111 local terms energy: -154.033053 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -19.383 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: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -539.408517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.408517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.408517 (E_RNA) where: Base-Base interactions energy: -391.625 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.615 local terms energy: -147.168601 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.895 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: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -491.058020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.058020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058020 (E_RNA) where: Base-Base interactions energy: -357.147 where: short stacking energy: -131.122 Base-Backbone interact. energy: -1.318 local terms energy: -132.593125 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -35.079 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: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -433.164335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.164335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.164335 (E_RNA) where: Base-Base interactions energy: -295.447 where: short stacking energy: -112.790 Base-Backbone interact. energy: 0.803 local terms energy: -138.520167 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -412.159087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.159087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.159087 (E_RNA) where: Base-Base interactions energy: -289.491 where: short stacking energy: -113.022 Base-Backbone interact. energy: 0.035 local terms energy: -122.703654 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -357.369117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.369117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.369117 (E_RNA) where: Base-Base interactions energy: -249.130 where: short stacking energy: -101.624 Base-Backbone interact. energy: -0.449 local terms energy: -107.789787 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -25.568 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -124.280328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.280328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.280328 (E_RNA) where: Base-Base interactions energy: -40.743 where: short stacking energy: -32.662 Base-Backbone interact. energy: -0.739 local terms energy: -82.797959 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: 2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -567.793726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.793726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.793726 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.003 local terms energy: -161.881262 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -565.724494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.724494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.724494 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.002 local terms energy: -162.288818 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -20.382 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -547.674179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.674179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.674179 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -155.937 Base-Backbone interact. energy: 0.240 local terms energy: -154.569373 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -25.781 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: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -548.749929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.749929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.749929 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.019 local terms energy: -154.067913 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -546.420201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.420201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420201 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.007 local terms energy: -149.444457 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.076 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: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -474.529435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.529435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.529435 (E_RNA) where: Base-Base interactions energy: -336.594 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.453 local terms energy: -137.483069 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -32.483 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: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -478.496273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.496273 (E_RNA) where: Base-Base interactions energy: -342.565 where: short stacking energy: -126.238 Base-Backbone interact. energy: -0.384 local terms energy: -135.547342 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -402.223760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.223760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.223760 (E_RNA) where: Base-Base interactions energy: -285.337 where: short stacking energy: -113.446 Base-Backbone interact. energy: -0.605 local terms energy: -116.281657 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -29.010 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: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -333.034285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.034285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.034285 (E_RNA) where: Base-Base interactions energy: -222.371 where: short stacking energy: -93.828 Base-Backbone interact. energy: -0.000 local terms energy: -110.663041 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -26.073 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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -174.027256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.027256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.027256 (E_RNA) where: Base-Base interactions energy: -78.448 where: short stacking energy: -45.110 Base-Backbone interact. energy: 0.325 local terms energy: -95.904515 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -7.443 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: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -559.905361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905361 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.010 local terms energy: -154.577090 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -568.300390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300390 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.003 local terms energy: -169.755874 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.158 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: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -540.858373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.858373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.858373 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.201 local terms energy: -156.535510 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -544.514065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.514065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.514065 (E_RNA) where: Base-Base interactions energy: -392.458 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.383 local terms energy: -151.672849 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -540.200100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.200100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.200100 (E_RNA) where: Base-Base interactions energy: -388.938 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.124 local terms energy: -151.137843 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -457.363169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.363169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.363169 (E_RNA) where: Base-Base interactions energy: -319.940 where: short stacking energy: -118.157 Base-Backbone interact. energy: -0.060 local terms energy: -137.363125 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -36.596 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: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -433.646031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.646031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.646031 (E_RNA) where: Base-Base interactions energy: -307.416 where: short stacking energy: -114.631 Base-Backbone interact. energy: -1.336 local terms energy: -124.893703 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -32.025 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -436.313397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.313397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.313397 (E_RNA) where: Base-Base interactions energy: -322.756 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.455 local terms energy: -113.102630 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -362.179659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.179659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.179659 (E_RNA) where: Base-Base interactions energy: -243.475 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.030 local terms energy: -118.675518 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -159.415047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.415047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.415047 (E_RNA) where: Base-Base interactions energy: -77.281 where: short stacking energy: -36.135 Base-Backbone interact. energy: -0.160 local terms energy: -81.974858 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -3.891 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: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -579.648959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.648959 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.048 local terms energy: -163.821479 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -554.922865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.922865 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.125 local terms energy: -150.869271 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -545.284786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.284786 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.649 local terms energy: -152.798040 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -536.556854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.556854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.556854 (E_RNA) where: Base-Base interactions energy: -381.279 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.151 local terms energy: -155.127421 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -535.186769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.186769 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.079 local terms energy: -147.081243 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -23.142 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: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -467.815811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.815811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.815811 (E_RNA) where: Base-Base interactions energy: -332.181 where: short stacking energy: -125.378 Base-Backbone interact. energy: -1.116 local terms energy: -134.518465 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -35.207 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: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -454.426128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.426128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.426128 (E_RNA) where: Base-Base interactions energy: -332.099 where: short stacking energy: -130.072 Base-Backbone interact. energy: -0.095 local terms energy: -122.231735 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -420.589539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.589539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.589539 (E_RNA) where: Base-Base interactions energy: -306.355 where: short stacking energy: -119.976 Base-Backbone interact. energy: -2.365 local terms energy: -111.928624 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -344.591029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.591029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.591029 (E_RNA) where: Base-Base interactions energy: -222.903 where: short stacking energy: -91.189 Base-Backbone interact. energy: -0.533 local terms energy: -121.155038 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -164.354954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.354954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.354954 (E_RNA) where: Base-Base interactions energy: -79.326 where: short stacking energy: -43.345 Base-Backbone interact. energy: -0.143 local terms energy: -84.885786 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -570.953813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.953813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953813 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.122 local terms energy: -163.413827 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -28.546 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: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -550.952134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.952134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952134 (E_RNA) where: Base-Base interactions energy: -391.299 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.010 local terms energy: -160.930550 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.282 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: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -536.380167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.380167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.380167 (E_RNA) where: Base-Base interactions energy: -383.355 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.238 local terms energy: -152.787136 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -545.959220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959220 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.158 local terms energy: -149.232608 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -538.463060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.463060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.463060 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.002 local terms energy: -143.905495 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.349 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -463.609614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.609614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.609614 (E_RNA) where: Base-Base interactions energy: -336.429 where: short stacking energy: -124.146 Base-Backbone interact. energy: 2.219 local terms energy: -129.399537 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -456.786644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.786644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.786644 (E_RNA) where: Base-Base interactions energy: -339.055 where: short stacking energy: -114.619 Base-Backbone interact. energy: -0.899 local terms energy: -116.832318 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -34.174 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: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -412.736264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.736264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.736264 (E_RNA) where: Base-Base interactions energy: -287.600 where: short stacking energy: -107.989 Base-Backbone interact. energy: -1.366 local terms energy: -123.770899 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -369.641120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.641120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.641120 (E_RNA) where: Base-Base interactions energy: -245.358 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.372 local terms energy: -123.910323 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -130.155367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.155367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.155367 (E_RNA) where: Base-Base interactions energy: -52.050 where: short stacking energy: -49.102 Base-Backbone interact. energy: -0.443 local terms energy: -78.084713 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -567.317118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.317118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317118 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.594 local terms energy: -163.466486 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -554.428251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.428251 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.007 local terms energy: -162.754244 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.385 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: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -549.474455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.474455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.474455 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.047 local terms energy: -153.211861 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -519.221720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.221720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.221720 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.014 local terms energy: -139.610658 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -40.285 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: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -467.612097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.612097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.612097 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -128.146 Base-Backbone interact. energy: -0.418 local terms energy: -139.085915 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -530.000974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.000974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.000974 (E_RNA) where: Base-Base interactions energy: -383.042 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.100 local terms energy: -146.859035 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -465.820914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.820914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.820914 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -131.863 Base-Backbone interact. energy: 0.619 local terms energy: -122.489172 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -32.885 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: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -430.025298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.025298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.025298 (E_RNA) where: Base-Base interactions energy: -324.590 where: short stacking energy: -123.533 Base-Backbone interact. energy: -0.322 local terms energy: -105.113243 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -27.126 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -333.658966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.658966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.658966 (E_RNA) where: Base-Base interactions energy: -218.982 where: short stacking energy: -97.109 Base-Backbone interact. energy: 0.362 local terms energy: -115.039215 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -23.719 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: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -123.806147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.806147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.806147 (E_RNA) where: Base-Base interactions energy: -47.384 where: short stacking energy: -37.731 Base-Backbone interact. energy: 0.124 local terms energy: -76.545806 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: 4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -562.002976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002976 (E_RNA) where: Base-Base interactions energy: -401.022 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.207 local terms energy: -160.773144 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -27.859 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: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -558.453128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453128 (E_RNA) where: Base-Base interactions energy: -400.359 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.125 local terms energy: -157.969144 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -553.466992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.466992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466992 (E_RNA) where: Base-Base interactions energy: -400.938 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.049 local terms energy: -152.738265 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -489.742044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.742044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.742044 (E_RNA) where: Base-Base interactions energy: -341.189 where: short stacking energy: -130.696 Base-Backbone interact. energy: 0.326 local terms energy: -148.878907 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -42.044 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: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -520.201201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.201201 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.284 local terms energy: -142.750668 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -464.310324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.310324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.310324 (E_RNA) where: Base-Base interactions energy: -324.950 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.654 local terms energy: -138.706366 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -512.050008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.050008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.050008 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -140.100 Base-Backbone interact. energy: -0.004 local terms energy: -130.326023 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -434.791891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.791891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.791891 (E_RNA) where: Base-Base interactions energy: -304.095 where: short stacking energy: -113.393 Base-Backbone interact. energy: 1.823 local terms energy: -132.520204 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -335.924492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.924492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.924492 (E_RNA) where: Base-Base interactions energy: -225.353 where: short stacking energy: -98.223 Base-Backbone interact. energy: -0.096 local terms energy: -110.476207 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -127.377369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.377369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.377369 (E_RNA) where: Base-Base interactions energy: -42.504 where: short stacking energy: -18.650 Base-Backbone interact. energy: -0.847 local terms energy: -84.026185 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: 10.843 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: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -562.547229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.547229 (E_RNA) where: Base-Base interactions energy: -405.570 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.006 local terms energy: -156.971033 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -559.099195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.099195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.099195 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.234786 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -540.855030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.855030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855030 (E_RNA) where: Base-Base interactions energy: -391.012 where: short stacking energy: -146.140 Base-Backbone interact. energy: 0.573 local terms energy: -150.416046 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -498.919422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.919422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919422 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.482 local terms energy: -134.103413 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -527.848679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.848679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.848679 (E_RNA) where: Base-Base interactions energy: -386.164 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.179 local terms energy: -141.505559 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -42.891 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: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -444.860784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.860784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.860784 (E_RNA) where: Base-Base interactions energy: -330.620 where: short stacking energy: -131.051 Base-Backbone interact. energy: 0.463 local terms energy: -114.703882 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -514.808551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.808551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808551 (E_RNA) where: Base-Base interactions energy: -371.775 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.046 local terms energy: -142.987805 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -15.100 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -441.586197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.586197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.586197 (E_RNA) where: Base-Base interactions energy: -313.237 where: short stacking energy: -116.298 Base-Backbone interact. energy: -0.547 local terms energy: -127.802255 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -37.000 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: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -336.699587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.699587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.699587 (E_RNA) where: Base-Base interactions energy: -225.319 where: short stacking energy: -96.969 Base-Backbone interact. energy: -0.445 local terms energy: -111.802603 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -118.026203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.026203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.026203 (E_RNA) where: Base-Base interactions energy: -54.649 where: short stacking energy: -19.413 Base-Backbone interact. energy: -0.099 local terms energy: -65.955020 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: 9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -560.957035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.957035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.957035 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.001 local terms energy: -162.391838 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -24.902 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: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -552.770589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.770589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.770589 (E_RNA) where: Base-Base interactions energy: -389.203 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.576 local terms energy: -164.013060 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -539.057853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.057853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.057853 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.177 local terms energy: -145.802862 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -538.209592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.209592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.209592 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.006 local terms energy: -144.879680 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -11.303 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -495.816806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.816806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.816806 (E_RNA) where: Base-Base interactions energy: -354.100 where: short stacking energy: -141.015 Base-Backbone interact. energy: 2.052 local terms energy: -143.768023 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -37.251 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: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -518.252800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.252800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.252800 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -148.222 Base-Backbone interact. energy: 0.150 local terms energy: -141.209892 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -454.718070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.718070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.718070 (E_RNA) where: Base-Base interactions energy: -334.457 where: short stacking energy: -122.231 Base-Backbone interact. energy: 1.021 local terms energy: -121.281461 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -35.328 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: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -433.248179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.248179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.248179 (E_RNA) where: Base-Base interactions energy: -320.908 where: short stacking energy: -114.954 Base-Backbone interact. energy: 0.056 local terms energy: -112.395748 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -25.253 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: 493 Temperature: 1.300000 Total energy: -346.571186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.571186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.571186 (E_RNA) where: Base-Base interactions energy: -226.924 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.098 local terms energy: -120.292225 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -129.123843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.123843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.123843 (E_RNA) where: Base-Base interactions energy: -48.705 where: short stacking energy: -34.972 Base-Backbone interact. energy: -0.830 local terms energy: -79.588957 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -551.590695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.590695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.590695 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.267 local terms energy: -156.436406 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -560.719826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719826 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.000 local terms energy: -164.274836 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -558.645215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.645215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.645215 (E_RNA) where: Base-Base interactions energy: -395.883 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.003 local terms energy: -162.758422 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.028 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: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -539.121461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.121461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.121461 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -146.436 Base-Backbone interact. energy: 1.734 local terms energy: -156.155507 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -522.729850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.729850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.729850 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.241 local terms energy: -147.049572 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.641 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: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -477.710084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.710084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.710084 (E_RNA) where: Base-Base interactions energy: -345.935 where: short stacking energy: -122.603 Base-Backbone interact. energy: -1.211 local terms energy: -130.564282 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -31.609 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -439.204315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.204315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.204315 (E_RNA) where: Base-Base interactions energy: -310.918 where: short stacking energy: -117.141 Base-Backbone interact. energy: -0.215 local terms energy: -128.072090 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -443.604965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.604965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.604965 (E_RNA) where: Base-Base interactions energy: -317.745 where: short stacking energy: -112.069 Base-Backbone interact. energy: 1.393 local terms energy: -127.253318 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -29.383 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: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -284.655020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.655020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.655020 (E_RNA) where: Base-Base interactions energy: -192.989 where: short stacking energy: -82.615 Base-Backbone interact. energy: -1.078 local terms energy: -90.588166 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -13.532 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: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -123.842015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.842015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.842015 (E_RNA) where: Base-Base interactions energy: -54.058 where: short stacking energy: -18.091 Base-Backbone interact. energy: -0.051 local terms energy: -71.363728 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -12.915 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: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -554.667221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667221 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.001 local terms energy: -156.788675 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -555.778782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.778782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.778782 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.023 local terms energy: -164.261913 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -542.420949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.420949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420949 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.003 local terms energy: -151.214684 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -46.949 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: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -544.628989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.628989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.628989 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.006 local terms energy: -156.108056 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -50.120 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: 495 Temperature: 1.100000 Total energy: -537.296582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.296582 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.048 local terms energy: -150.016583 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -474.305174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.305174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.305174 (E_RNA) where: Base-Base interactions energy: -329.444 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.411 local terms energy: -144.450214 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -34.642 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: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -465.406422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.406422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.406422 (E_RNA) where: Base-Base interactions energy: -335.832 where: short stacking energy: -126.103 Base-Backbone interact. energy: 2.574 local terms energy: -132.147737 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -32.702 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: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -434.302523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.302523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.302523 (E_RNA) where: Base-Base interactions energy: -328.361 where: short stacking energy: -127.817 Base-Backbone interact. energy: 0.048 local terms energy: -105.988946 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -30.107 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: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -277.897483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.897483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.897483 (E_RNA) where: Base-Base interactions energy: -158.137 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.885 local terms energy: -118.875431 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -11.344 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: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -151.295411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.295411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.295411 (E_RNA) where: Base-Base interactions energy: -65.157 where: short stacking energy: -33.856 Base-Backbone interact. energy: -0.653 local terms energy: -85.485629 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -553.485775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.485775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.485775 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.015 local terms energy: -153.922763 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -19.133 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: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -556.127690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.127690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.127690 (E_RNA) where: Base-Base interactions energy: -397.420 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.011 local terms energy: -159.514206 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -553.041535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.041535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.041535 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.002 local terms energy: -152.845033 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -535.823637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.823637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823637 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.009 local terms energy: -140.796137 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -534.063514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.063514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063514 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.001 local terms energy: -146.377996 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.216 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: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -486.669404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.669404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.669404 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.942 local terms energy: -126.846829 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -35.207 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: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -463.754303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.754303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.754303 (E_RNA) where: Base-Base interactions energy: -327.827 where: short stacking energy: -126.116 Base-Backbone interact. energy: -0.149 local terms energy: -135.778074 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -435.223805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.223805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.223805 (E_RNA) where: Base-Base interactions energy: -308.752 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.664 local terms energy: -125.807862 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -339.598969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.598969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.598969 (E_RNA) where: Base-Base interactions energy: -227.327 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.012 local terms energy: -112.259387 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -24.498 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: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -130.449746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.449746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.449746 (E_RNA) where: Base-Base interactions energy: -45.167 where: short stacking energy: -29.490 Base-Backbone interact. energy: -0.236 local terms energy: -85.046683 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -561.844171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.844171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844171 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.127815 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -561.684484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684484 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.001 local terms energy: -160.543207 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -556.897219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.897219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897219 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.086 local terms energy: -155.541750 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.951 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: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -545.951574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.951574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951574 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.001 local terms energy: -157.127485 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.086 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: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -530.477018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.477018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477018 (E_RNA) where: Base-Base interactions energy: -374.124 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.072 local terms energy: -156.410459 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -498.839069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.839069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.839069 (E_RNA) where: Base-Base interactions energy: -362.005 where: short stacking energy: -136.631 Base-Backbone interact. energy: 1.317 local terms energy: -138.151583 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -34.275 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: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -453.991860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.991860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.991860 (E_RNA) where: Base-Base interactions energy: -338.456 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.172 local terms energy: -115.364446 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -433.848091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.848091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.848091 (E_RNA) where: Base-Base interactions energy: -303.603 where: short stacking energy: -110.888 Base-Backbone interact. energy: 0.843 local terms energy: -131.087686 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -328.320146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.320146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.320146 (E_RNA) where: Base-Base interactions energy: -210.668 where: short stacking energy: -91.957 Base-Backbone interact. energy: -0.509 local terms energy: -117.142685 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -119.154285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.154285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.154285 (E_RNA) where: Base-Base interactions energy: -34.956 where: short stacking energy: -27.342 Base-Backbone interact. energy: -0.369 local terms energy: -84.443205 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: 1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -565.018035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.018035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.018035 (E_RNA) where: Base-Base interactions energy: -404.104 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.913034 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -541.171780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.171780 (E_RNA) where: Base-Base interactions energy: -389.360 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.025 local terms energy: -151.786820 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -547.412615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.412615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.412615 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.004 local terms energy: -143.495777 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -538.260681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.260681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.260681 (E_RNA) where: Base-Base interactions energy: -389.462 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.001 local terms energy: -148.798014 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -547.493105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.493105 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.223 local terms energy: -150.650611 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -461.630628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.630628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.630628 (E_RNA) where: Base-Base interactions energy: -334.138 where: short stacking energy: -123.143 Base-Backbone interact. energy: -2.602 local terms energy: -124.890782 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -464.251724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.251724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.251724 (E_RNA) where: Base-Base interactions energy: -326.935 where: short stacking energy: -126.285 Base-Backbone interact. energy: 2.204 local terms energy: -139.520709 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -31.801 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: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -428.206324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.206324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.206324 (E_RNA) where: Base-Base interactions energy: -308.604 where: short stacking energy: -118.669 Base-Backbone interact. energy: -1.025 local terms energy: -118.577942 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -263.923836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.923836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.923836 (E_RNA) where: Base-Base interactions energy: -165.927 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.224 local terms energy: -97.773341 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -10.401 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: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -121.773935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.773935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.773935 (E_RNA) where: Base-Base interactions energy: -33.955 where: short stacking energy: -28.992 Base-Backbone interact. energy: -0.951 local terms energy: -86.867637 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -567.512642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.512642 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.243 local terms energy: -165.456822 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -563.263371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.263371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.263371 (E_RNA) where: Base-Base interactions energy: -394.888 where: short stacking energy: -157.758 Base-Backbone interact. energy: 2.576 local terms energy: -170.951464 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -546.757602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.757602 (E_RNA) where: Base-Base interactions energy: -384.903 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.316 local terms energy: -161.538586 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.850 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: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -534.169341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.169341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.169341 (E_RNA) where: Base-Base interactions energy: -392.523 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.178 local terms energy: -141.468331 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.752 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: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -544.929652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.929652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.929652 (E_RNA) where: Base-Base interactions energy: -394.081 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.039 local terms energy: -150.854764 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -480.539167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.539167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.539167 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -126.793 Base-Backbone interact. energy: -1.032 local terms energy: -131.187839 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -478.906300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.906300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.906300 (E_RNA) where: Base-Base interactions energy: -333.518 where: short stacking energy: -123.252 Base-Backbone interact. energy: -2.138 local terms energy: -143.250163 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -439.640448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.640448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.640448 (E_RNA) where: Base-Base interactions energy: -312.129 where: short stacking energy: -122.307 Base-Backbone interact. energy: 0.815 local terms energy: -128.326851 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -259.783739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.783739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.783739 (E_RNA) where: Base-Base interactions energy: -152.811 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.318 local terms energy: -106.654767 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -7.454 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: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -141.489795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.489795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.489795 (E_RNA) where: Base-Base interactions energy: -48.714 where: short stacking energy: -40.526 Base-Backbone interact. energy: -0.346 local terms energy: -92.430534 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -573.716823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.716823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716823 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.005 local terms energy: -171.788471 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -564.092444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092444 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.246 local terms energy: -162.016997 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.858 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: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -543.013608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013608 (E_RNA) where: Base-Base interactions energy: -386.769 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.004 local terms energy: -156.240140 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.614 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: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -537.353370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.353370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.353370 (E_RNA) where: Base-Base interactions energy: -385.033 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.192 local terms energy: -152.128678 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.731 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: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -542.105528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.105528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.105528 (E_RNA) where: Base-Base interactions energy: -384.660 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.075 local terms energy: -157.369912 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.598 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: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -470.748073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.748073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.748073 (E_RNA) where: Base-Base interactions energy: -333.609 where: short stacking energy: -125.610 Base-Backbone interact. energy: 1.102 local terms energy: -138.241031 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -465.724129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.724129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.724129 (E_RNA) where: Base-Base interactions energy: -336.290 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.356 local terms energy: -129.078496 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -31.158 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: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -439.579343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.579343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.579343 (E_RNA) where: Base-Base interactions energy: -311.664 where: short stacking energy: -119.048 Base-Backbone interact. energy: 0.312 local terms energy: -128.228038 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -31.229 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: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -279.326489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.326489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.326489 (E_RNA) where: Base-Base interactions energy: -167.062 where: short stacking energy: -90.776 Base-Backbone interact. energy: -0.080 local terms energy: -112.184393 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -143.976852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.976852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.976852 (E_RNA) where: Base-Base interactions energy: -72.372 where: short stacking energy: -28.566 Base-Backbone interact. energy: -0.591 local terms energy: -71.014011 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -560.766377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.766377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.766377 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.008 local terms energy: -161.360936 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -566.292884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.292884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292884 (E_RNA) where: Base-Base interactions energy: -405.764 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.001 local terms energy: -160.528216 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.392 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: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -543.440460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.440460 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.012 local terms energy: -145.948408 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -539.177829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.177829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.177829 (E_RNA) where: Base-Base interactions energy: -390.278 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.004 local terms energy: -149.121842 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -23.056 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: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -535.649877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.649877 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.001 local terms energy: -152.377567 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -48.665 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: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -446.289803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.289803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.289803 (E_RNA) where: Base-Base interactions energy: -305.895 where: short stacking energy: -126.173 Base-Backbone interact. energy: 1.722 local terms energy: -142.116999 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -448.333080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.333080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.333080 (E_RNA) where: Base-Base interactions energy: -310.667 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.841 local terms energy: -136.824996 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -422.212618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.212618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.212618 (E_RNA) where: Base-Base interactions energy: -310.724 where: short stacking energy: -128.137 Base-Backbone interact. energy: 3.089 local terms energy: -114.577194 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -34.154 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: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -271.057839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.057839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.057839 (E_RNA) where: Base-Base interactions energy: -168.216 where: short stacking energy: -79.443 Base-Backbone interact. energy: 0.164 local terms energy: -103.005042 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -119.240716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.240716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.240716 (E_RNA) where: Base-Base interactions energy: -46.293 where: short stacking energy: -34.939 Base-Backbone interact. energy: -0.312 local terms energy: -73.364824 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 22758845 moves confirmed later: 25512526 all moves confirmed: 48271371 percent of confirmed moves: 6.033921 current total energy: -526.773380 recalc. total energy: -526.773380 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17579627 moves confirmed later: 18764998 all moves confirmed: 36344625 percent of confirmed moves: 4.543078 current total energy: -520.519312 recalc. total energy: -520.519312 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19037517 moves confirmed later: 20664892 all moves confirmed: 39702409 percent of confirmed moves: 4.962801 current total energy: -512.499409 recalc. total energy: -512.499409 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 23503313 moves confirmed later: 26528039 all moves confirmed: 50031352 percent of confirmed moves: 6.253919 current total energy: -481.862609 recalc. total energy: -481.862609 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 18974396 moves confirmed later: 20603621 all moves confirmed: 39578017 percent of confirmed moves: 4.947252 current total energy: -478.567352 recalc. total energy: -478.567352 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 40128247 moves confirmed later: 47973616 all moves confirmed: 88101863 percent of confirmed moves: 11.012733 current total energy: -381.643075 recalc. total energy: -381.643075 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 19547934 moves confirmed later: 21313744 all moves confirmed: 40861678 percent of confirmed moves: 5.107710 current total energy: -405.259535 recalc. total energy: -405.259535 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 30602635 moves confirmed later: 35680082 all moves confirmed: 66282717 percent of confirmed moves: 8.285340 current total energy: -337.214491 recalc. total energy: -337.214491 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 31719546 moves confirmed later: 37099620 all moves confirmed: 68819166 percent of confirmed moves: 8.602396 current total energy: -181.285725 recalc. total energy: -181.285725 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 41872509 moves confirmed later: 50233220 all moves confirmed: 92105729 percent of confirmed moves: 11.513216 current total energy: -38.553714 recalc. total energy: -38.553714 out arg RESULTS//1/SIRNA_1-ad84508c_01 Time of doing 8000000 iterations: 5181.837 seconds